6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C39H51N2O12S3+ — CID 123313211

About 6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 123313211) has the molecular formula C39H51N2O12S3+ and a molecular weight of 836.04 g/mol. Its IUPAC name is 6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 123313211
• Molecular Formula: C39H51N2O12S3+
• Molecular Weight: 836.04 g/mol
• Exact Mass: 835.26
• IUPAC Name: 6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• SMILES: CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C39H50N2O12S3/c1-5-40-33-20-18-29(55(47,48)49)27-31(33)38(2,22-14-26-54(44,45)46)35(40)15-10-7-6-8-11-16-36-39(3,23-25-53-4)32-28-30(56(50,51)52)19-21-34(32)41(36)24-13-9-12-17-37(42)43/h6-8,10-11,15-16,18-21,27-28H,5,9,12-14,17,22-26H2,1-4H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p+1
• InChIKey: PEYJMHQHJHMXPW-UHFFFAOYSA-O
• XLogP: 6.24
• TPSA: 215.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.04
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 123313211) is 6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The InChIKey is PEYJMHQHJHMXPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H50N2O12S3/c1-5-40-33-20-18-29(55(47,48)49)27-31(33)38(2,22-14-26-54(44,45)46)35(40)15-10-7-6-8-11-16-36-39(3,23-25-53-4)32-28-30(56(50,51)52)19-21-34(32)41(36)24-13-9-12-17-37(42)43/h6-8,10-11,15-16,18-21,27-28H,5,9,12-14,17,22-26H2,1-4H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p+1.

What are the key properties of 6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 836.04 g/mol, XLogP of 6.24, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 123313211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).