6-[[4-[3-[6-[1-butyl-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid

C50H74N9O12S3+ — CID 174111098

About 6-[[4-[3-[6-[1-butyl-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-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-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid (PubChem CID 174111098) has the molecular formula C50H74N9O12S3+ and a molecular weight of 1089.39 g/mol. Its IUPAC name is 6-[[4-[3-[6-[1-butyl-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-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-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid
• PubChem CID: 174111098
• Molecular Formula: C50H74N9O12S3+
• Molecular Weight: 1089.39 g/mol
• Exact Mass: 1088.46
• IUPAC Name: 6-[[4-[3-[6-[1-butyl-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid
• SMILES: CCCCN1C(=CC=CC2=[N+](CCCS(=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/C50H73N9O12S3/c1-5-6-32-59-40-20-12-11-19-38(40)50(4,43(59)22-15-21-42-49(2,3)39-36-37(74(69,70)71)25-26-41(39)58(42)33-18-35-73(66,67)68)27-13-7-9-23-44(60)51-29-16-30-53-47-55-46(52-28-14-8-10-24-45(61)62)56-48(57-47)54-31-17-34-72(63,64)65/h11-12,15,19-22,25-26,36H,5-10,13-14,16-18,23-24,27-35H2,1-4H3,(H7-,51,52,53,54,55,56,57,60,61,62,63,64,65,66,67,68,69,70,71)/p+1
• InChIKey: ZRUZKLNMABRKIN-UHFFFAOYSA-O
• XLogP: 7.11
• TPSA: 310.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1089.39
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	8
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-[3-[6-[1-butyl-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-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-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid (CID 174111098) is 6-[[4-[3-[6-[1-butyl-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-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-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-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-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid is CCCCN1C(=CC=CC2=[N+](CCCS(=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-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid?

The InChIKey is ZRUZKLNMABRKIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H73N9O12S3/c1-5-6-32-59-40-20-12-11-19-38(40)50(4,43(59)22-15-21-42-49(2,3)39-36-37(74(69,70)71)25-26-41(39)58(42)33-18-35-73(66,67)68)27-13-7-9-23-44(60)51-29-16-30-53-47-55-46(52-28-14-8-10-24-45(61)62)56-48(57-47)54-31-17-34-72(63,64)65/h11-12,15,19-22,25-26,36H,5-10,13-14,16-18,23-24,27-35H2,1-4H3,(H7-,51,52,53,54,55,56,57,60,61,62,63,64,65,66,67,68,69,70,71)/p+1.

What are the key properties of 6-[[4-[3-[6-[1-butyl-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-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-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid has a molecular weight of 1089.39 g/mol, XLogP of 7.11, 33 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-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 174111098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).