6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid

C38H52N3O9S2+ — CID 159288319

About 6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid

6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid (PubChem CID 159288319) has the molecular formula C38H52N3O9S2+ and a molecular weight of 758.98 g/mol. Its IUPAC name is 6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid
• PubChem CID: 159288319
• Molecular Formula: C38H52N3O9S2+
• Molecular Weight: 758.98 g/mol
• Exact Mass: 758.31
• IUPAC Name: 6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCCCC(=O)NCC(C)S(=O)(=O)O
• InChI: InChI=1S/C38H51N3O9S2/c1-26-17-19-31-29(23-26)37(3,4)33(41(31)22-11-9-15-35(42)39-25-27(2)51(45,46)47)13-12-14-34-38(5,6)30-24-28(52(48,49)50)18-20-32(30)40(34)21-10-7-8-16-36(43)44/h12-14,17-20,23-24,27H,7-11,15-16,21-22,25H2,1-6H3,(H3-,39,42,43,44,45,46,47,48,49,50)/p+1
• InChIKey: NJRNKVRPPPSJLD-UHFFFAOYSA-O
• XLogP: 6.06
• TPSA: 181.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.98
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid (CID 159288319) is 6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid is Cc1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCCCC(=O)NCC(C)S(=O)(=O)O.

What is the InChIKey of 6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid?

The InChIKey is NJRNKVRPPPSJLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H51N3O9S2/c1-26-17-19-31-29(23-26)37(3,4)33(41(31)22-11-9-15-35(42)39-25-27(2)51(45,46)47)13-12-14-34-38(5,6)30-24-28(52(48,49)50)18-20-32(30)40(34)21-10-7-8-16-36(43)44/h12-14,17-20,23-24,27H,7-11,15-16,21-22,25H2,1-6H3,(H3-,39,42,43,44,45,46,47,48,49,50)/p+1.

What are the key properties of 6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid?

6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid has a molecular weight of 758.98 g/mol, XLogP of 6.06, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 159288319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).