6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid

C55H80N9O12S3+ — CID 174111099

About 6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid

6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid (PubChem CID 174111099) has the molecular formula C55H80N9O12S3+ and a molecular weight of 1155.50 g/mol. Its IUPAC name is 6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid
• PubChem CID: 174111099
• Molecular Formula: C55H80N9O12S3+
• Molecular Weight: 1155.50 g/mol
• Exact Mass: 1154.51
• IUPAC Name: 6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid
• SMILES: CCCCN1C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)NCCCNc2nc(NCCCCCC(=O)O)nc(NCCCS(=O)(=O)O)n2)c2ccccc21
• InChI: InChI=1S/C55H79N9O12S3/c1-5-6-37-64-45-25-17-16-24-43(45)55(4,48(64)27-13-9-7-8-12-26-47-54(2,3)44-41-42(79(74,75)76)30-31-46(44)63(47)38-20-21-39-77(68,69)70)32-18-10-14-28-49(65)56-34-22-35-58-52-60-51(57-33-19-11-15-29-50(66)67)61-53(62-52)59-36-23-40-78(71,72)73/h7-9,12-13,16-17,24-27,30-31,41H,5-6,10-11,14-15,18-23,28-29,32-40H2,1-4H3,(H7-,56,57,58,59,60,61,62,65,66,67,68,69,70,71,72,73,74,75,76)/p+1
• InChIKey: UIPWKBWQUSMSSV-UHFFFAOYSA-O
• XLogP: 8.61
• TPSA: 310.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1155.50
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid?

The IUPAC name of 6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid (CID 174111099) is 6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid.

What is the SMILES notation for 6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid?

The canonical SMILES for 6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid is CCCCN1C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)NCCCNc2nc(NCCCCCC(=O)O)nc(NCCCS(=O)(=O)O)n2)c2ccccc21.

What is the InChIKey of 6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid?

The InChIKey is UIPWKBWQUSMSSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H79N9O12S3/c1-5-6-37-64-45-25-17-16-24-43(45)55(4,48(64)27-13-9-7-8-12-26-47-54(2,3)44-41-42(79(74,75)76)30-31-46(44)63(47)38-20-21-39-77(68,69)70)32-18-10-14-28-49(65)56-34-22-35-58-52-60-51(57-33-19-11-15-29-50(66)67)61-53(62-52)59-36-23-40-78(71,72)73/h7-9,12-13,16-17,24-27,30-31,41H,5-6,10-11,14-15,18-23,28-29,32-40H2,1-4H3,(H7-,56,57,58,59,60,61,62,65,66,67,68,69,70,71,72,73,74,75,76)/p+1.

What are the key properties of 6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid?

6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid has a molecular weight of 1155.50 g/mol, XLogP of 8.61, 36 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 174111099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).