6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid

C75H91N8O18S2+ — CID 123846394

About 6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid

6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid (PubChem CID 123846394) has the molecular formula C75H91N8O18S2+ and a molecular weight of 1456.72 g/mol. Its IUPAC name is 6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 123846394
• Molecular Formula: C75H91N8O18S2+
• Molecular Weight: 1456.72 g/mol
• Exact Mass: 1455.59
• IUPAC Name: 6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
• SMILES: CCCN1C(=CC=CC2=[N+](CCCS(=O)(=O)O)c3c(cc(-c4cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCCCCC(=O)O)c4)c4ccccc34)C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCCCCC(=O)O)c3)c3ccc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C75H90N8O18S2/c1-6-37-82-62(75(4,5)57-46-54(51-32-31-49(103(99,100)101)44-55(51)69(57)82)48-42-60(72(94)78-35-19-9-13-29-66(88)89)81-61(43-48)73(95)79-36-20-10-14-30-67(90)91)25-21-26-63-74(2,3)56-45-53(50-23-15-16-24-52(50)68(56)83(63)38-22-39-102(96,97)98)47-40-58(70(92)76-33-17-7-11-27-64(84)85)80-59(41-47)71(93)77-34-18-8-12-28-65(86)87/h15-16,21,23-26,31-32,40-46H,6-14,17-20,22,27-30,33-39H2,1-5H3,(H9-,76,77,78,79,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101)/p+1
• InChIKey: NMVSYJQFAYGJQC-UHFFFAOYSA-O
• XLogP: 11.16
• TPSA: 406.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1456.72
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid (CID 123846394) is 6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid is CCCN1C(=CC=CC2=[N+](CCCS(=O)(=O)O)c3c(cc(-c4cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCCCCC(=O)O)c4)c4ccccc34)C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCCCCC(=O)O)c3)c3ccc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?

The InChIKey is NMVSYJQFAYGJQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C75H90N8O18S2/c1-6-37-82-62(75(4,5)57-46-54(51-32-31-49(103(99,100)101)44-55(51)69(57)82)48-42-60(72(94)78-35-19-9-13-29-66(88)89)81-61(43-48)73(95)79-36-20-10-14-30-67(90)91)25-21-26-63-74(2,3)56-45-53(50-23-15-16-24-52(50)68(56)83(63)38-22-39-102(96,97)98)47-40-58(70(92)76-33-17-7-11-27-64(84)85)80-59(41-47)71(93)77-34-18-8-12-28-65(86)87/h15-16,21,23-26,31-32,40-46H,6-14,17-20,22,27-30,33-39H2,1-5H3,(H9-,76,77,78,79,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101)/p+1.

What are the key properties of 6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?

6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid has a molecular weight of 1456.72 g/mol, XLogP of 11.16, 39 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 123846394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).