[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

C72H87N14O18+ — CID 162624779

About [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

[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 (PubChem CID 162624779) has the molecular formula C72H87N14O18+ and a molecular weight of 1436.57 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 162624779
• Molecular Formula: C72H87N14O18+
• Molecular Weight: 1436.57 g/mol
• Exact Mass: 1435.63
• IUPAC Name: [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
• SMILES: COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(OC)cc1/N=N/c1ccc(N(C)CCCC(=O)NCc2cn(CCOCCOC(CC(=O)NCCCCCCNC(=O)c3ccc(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)c(C(=O)O)c3)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
• InChI: InChI=1S/C72H86N14O18/c1-82(2)50-23-26-53-58(36-50)102-59-37-51(83(3)4)24-27-54(59)66(53)52-25-14-44(35-55(52)71(94)95)70(93)74-29-11-9-8-10-28-73-64(89)40-65(104-72-69(92)68(91)67(90)62(43-87)103-72)101-34-33-100-32-31-85-42-47(78-81-85)41-75-63(88)13-12-30-84(5)48-19-15-45(16-20-48)76-79-56-38-61(99-7)57(39-60(56)98-6)80-77-46-17-21-49(22-18-46)86(96)97/h14-27,35-39,42,62,65,67-69,72,87,90-92H,8-13,28-34,40-41,43H2,1-7H3,(H3-,73,74,75,88,89,93,94,95)/p+1/b79-76+,80-77+/t62-,65?,67+,68+,69-,72-/m1/s1
• InChIKey: KWIUVUPNTIOCJX-RLQNGSJHSA-O
• XLogP: 7.55
• TPSA: 406.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1436.57
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(OC)cc1/N=N/c1ccc(N(C)CCCC(=O)NCc2cn(CCOCCOC(CC(=O)NCCCCCCNC(=O)c3ccc(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)c(C(=O)O)c3)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1.

What is the InChIKey of [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?

The InChIKey is KWIUVUPNTIOCJX-RLQNGSJHSA-O. The full InChI is InChI=1S/C72H86N14O18/c1-82(2)50-23-26-53-58(36-50)102-59-37-51(83(3)4)24-27-54(59)66(53)52-25-14-44(35-55(52)71(94)95)70(93)74-29-11-9-8-10-28-73-64(89)40-65(104-72-69(92)68(91)67(90)62(43-87)103-72)101-34-33-100-32-31-85-42-47(78-81-85)41-75-63(88)13-12-30-84(5)48-19-15-45(16-20-48)76-79-56-38-61(99-7)57(39-60(56)98-6)80-77-46-17-21-49(22-18-46)86(96)97/h14-27,35-39,42,62,65,67-69,72,87,90-92H,8-13,28-34,40-41,43H2,1-7H3,(H3-,73,74,75,88,89,93,94,95)/p+1/b79-76+,80-77+/t62-,65?,67+,68+,69-,72-/m1/s1.

What are the key properties of [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?

[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 has a molecular weight of 1436.57 g/mol, XLogP of 7.55, 37 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 162624779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).