Xanthylium, 9-[4-[[[[4-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-3-[2-[2-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]phenoxy]ethoxy]phenyl]amino]thioxomethyl]amino]-2-carboxyphenyl]-3,6-bis(dimethylamino)-, inner salt
CAS Registry Number®
172646-19-4
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CAS Name
Xanthylium, 9-[4-[[[[4-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-3-[2-[2-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]phenoxy]ethoxy]phenyl]amino]thioxomethyl]amino]-2-carboxyphenyl]-3,6-bis(dimethylamino)-, inner saltMolecular Formula
C59H62N6O21SCite this Page
Xanthylium, 9-[4-[[[[4-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-3-[2-[2-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]phenoxy]ethoxy]phenyl]amino]thioxomethyl]amino]-2-carboxyphenyl]-3,6-bis(dimethylamino)-, inner salt. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=172646-19-4 (retrieved ) (CAS RN: 172646-19-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C59H62N6O21S/c1-35(66)78-31-82-53(70)27-64(28-54(71)83-32-79-36(2)67)47-11-9-10-12-49(47)76-21-22-77-52-24-40(14-20-48(52)65(29-55(72)84-33-80-37(3)68)30-56(73)85-34-81-38(4)69)61-59(87)60-39-13-17-43(46(23-39)58(74)75)57-44-18-15-41(62(5)6)25-50(44)86-51-26-42(63(7)8)16-19-45(51)57/h9-20,23-26H,21-22,27-34H2,1-8H3,(H2-,60,61,74,75,87)
InChIKey
InChIKey=XKCOICKOVMJFIS-UHFFFAOYSA-N
SMILES
C([O-])(=O)C1=C(C=2C3=C([O+]=C4C2C=CC(N(C)C)=C4)C=C(N(C)C)C=C3)C=CC(NC(NC5=CC(OCCOC6=C(N(CC(OCOC(C)=O)=O)CC(OCOC(C)=O)=O)C=CC=C6)=C(N(CC(OCOC(C)=O)=O)CC(OCOC(C)=O)=O)C=C5)=S)=C1
Canonical SMILES
O=C([O-])C=1C=C(C=CC1C=2C=3C=CC(=CC3[O+]=C4C=C(C=CC42)N(C)C)N(C)C)NC(=S)NC5=CC=C(C(OCCOC=6C=CC=CC6N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)=C5)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
Other Names for this Substance
- Xanthylium, 9-[4-[[[[4-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-3-[2-[2-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]phenoxy]ethoxy]phenyl]amino]thioxomethyl]amino]-2-carboxyphenyl]-3,6-bis(dimethylamino)-, inner salt
- Calcium Orange AM
