6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid

C38H49N2O14S4+ — CID 73223990

About 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid

6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid (PubChem CID 73223990) has the molecular formula C38H49N2O14S4+ and a molecular weight of 886.08 g/mol. Its IUPAC name is 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
• PubChem CID: 73223990
• Molecular Formula: C38H49N2O14S4+
• Molecular Weight: 886.08 g/mol
• Exact Mass: 885.21
• IUPAC Name: 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
• SMILES: CC1(C)C(C=CC=CC=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C38H48N2O14S4/c1-37(2)30-26-28(57(49,50)51)17-19-32(30)39(22-12-24-55(43,44)45)34(37)14-8-5-4-6-9-15-35-38(3,21-11-7-10-16-36(41)42)31-27-29(58(52,53)54)18-20-33(31)40(35)23-13-25-56(46,47)48/h4-6,8-9,14-15,17-20,26-27H,7,10-13,16,21-25H2,1-3H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52,53,54)/p+1
• InChIKey: SVRFTZMFOMUHLE-UHFFFAOYSA-O
• XLogP: 5.48
• TPSA: 261.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.08
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid (CID 73223990) is 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid is CC1(C)C(C=CC=CC=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid?

The InChIKey is SVRFTZMFOMUHLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H48N2O14S4/c1-37(2)30-26-28(57(49,50)51)17-19-32(30)39(22-12-24-55(43,44)45)34(37)14-8-5-4-6-9-15-35-38(3,21-11-7-10-16-36(41)42)31-27-29(58(52,53)54)18-20-33(31)40(35)23-13-25-56(46,47)48/h4-6,8-9,14-15,17-20,26-27H,7,10-13,16,21-25H2,1-3H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52,53,54)/p+1.

What are the key properties of 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid?

6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid has a molecular weight of 886.08 g/mol, XLogP of 5.48, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid is sourced from PubChem (CID 73223990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).