[9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C73H88N13O17+ — CID 159001355

IUPAC[9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOc1cc(/N=N/c2ccc(N(C)CCCC(=O)NCc3cn(CCOCCOC(CC(=O)CCCCCCCNC(=O)c4ccc(-c5c6ccc(=[N+](C)C)cc-6oc6cc(N(C)C)ccc56)c(C(=O)O)c4)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)cc2)c(C)cc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C73H87N13O17/c1-45-36-60(80-77-48-19-23-51(24-20-48)86(96)97)63(98-7)41-59(45)79-76-47-17-21-50(22-18-47)84(6)31-13-15-65(89)75-42-49-43-85(81-78-49)32-33-99-34-35-100-66(103-73-70(92)69(91)68(90)64(44-87)102-73)40-54(88)14-11-9-8-10-12-30-74-71(93)46-16-27-55(58(37-46)72(94)95)67-56-28-25-52(82(2)3)38-61(56)101-62-39-53(83(4)5)26-29-57(62)67/h16-29,36-39,41,43,64,66,68-70,73,87,90-92H,8-15,30-35,40,42,44H2,1-7H3,(H2-,74,75,89,93,94,95)/p+1/b79-76+,80-77+/t64-,66?,68-,69+,70-,73-/m1/s1
InChIKeyRFOJFMIGKCELPW-CELBSLDWSA-O
MW1419.58 g/mol
LogP9.09
Rot. Bonds37

About [9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 159001355) has the molecular formula C73H88N13O17+ and a molecular weight of 1419.58 g/mol. Its IUPAC name is [9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID159001355
Molecular FormulaC73H88N13O17+
Molecular Weight1419.58 g/mol
Exact Mass1418.64
IUPAC Name[9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOc1cc(/N=N/c2ccc(N(C)CCCC(=O)NCc3cn(CCOCCOC(CC(=O)CCCCCCCNC(=O)c4ccc(-c5c6ccc(=[N+](C)C)cc-6oc6cc(N(C)C)ccc56)c(C(=O)O)c4)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)cc2)c(C)cc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C73H87N13O17/c1-45-36-60(80-77-48-19-23-51(24-20-48)86(96)97)63(98-7)41-59(45)79-76-47-17-21-50(22-18-47)84(6)31-13-15-65(89)75-42-49-43-85(81-78-49)32-33-99-34-35-100-66(103-73-70(92)69(91)68(90)64(44-87)102-73)40-54(88)14-11-9-8-10-12-30-74-71(93)46-16-27-55(58(37-46)72(94)95)67-56-28-25-52(82(2)3)38-61(56)101-62-39-53(83(4)5)26-29-57(62)67/h16-29,36-39,41,43,64,66,68-70,73,87,90-92H,8-15,30-35,40,42,44H2,1-7H3,(H2-,74,75,89,93,94,95)/p+1/b79-76+,80-77+/t64-,66?,68-,69+,70-,73-/m1/s1
InChIKeyRFOJFMIGKCELPW-CELBSLDWSA-O
XLogP9.09
TPSA385.56 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001419.58
LogP ≤ 59.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

[9-[2-carboxy-4-[6-[[3-[2-[2-[4-[[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 162624779
[9-[2-carboxy-4-[6-[[3-[2-[2-[4-[[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154588522
[9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 171351591
[9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 57398757
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 101429567
[9-[2-carboxy-4-[2-[2-[2-[2-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 102514796
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
[9-[2-carboxy-4-[[7-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 131709270
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
5-(6-azidohexylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 155920560
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate
CID 172875336

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 159001355) is [9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is COc1cc(/N=N/c2ccc(N(C)CCCC(=O)NCc3cn(CCOCCOC(CC(=O)CCCCCCCNC(=O)c4ccc(-c5c6ccc(=[N+](C)C)cc-6oc6cc(N(C)C)ccc56)c(C(=O)O)c4)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)cc2)c(C)cc1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is RFOJFMIGKCELPW-CELBSLDWSA-O. The full InChI is InChI=1S/C73H87N13O17/c1-45-36-60(80-77-48-19-23-51(24-20-48)86(96)97)63(98-7)41-59(45)79-76-47-17-21-50(22-18-47)84(6)31-13-15-65(89)75-42-49-43-85(81-78-49)32-33-99-34-35-100-66(103-73-70(92)69(91)68(90)64(44-87)102-73)40-54(88)14-11-9-8-10-12-30-74-71(93)46-16-27-55(58(37-46)72(94)95)67-56-28-25-52(82(2)3)38-61(56)101-62-39-53(83(4)5)26-29-57(62)67/h16-29,36-39,41,43,64,66,68-70,73,87,90-92H,8-15,30-35,40,42,44H2,1-7H3,(H2-,74,75,89,93,94,95)/p+1/b79-76+,80-77+/t64-,66?,68-,69+,70-,73-/m1/s1.
What are the key properties of [9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1419.58 g/mol, XLogP of 9.09, 37 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-4-[[10-[2-[2-[4-[[4-[4-[[5-methoxy-2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-8-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 159001355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).