2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate

C41H54N2O14S4 — CID 86614820

About 2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate

2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate (PubChem CID 86614820) has the molecular formula C41H54N2O14S4 and a molecular weight of 927.15 g/mol. Its IUPAC name is 2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: 2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate
• PubChem CID: 86614820
• Molecular Formula: C41H54N2O14S4
• Molecular Weight: 927.15 g/mol
• Exact Mass: 926.25
• IUPAC Name: 2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate
• SMILES: CCN1C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(CC(=O)O)cc3C2(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C41H54N2O14S4/c1-4-42-35-21-19-32(61(55,56)57)30-34(35)41(3,23-11-14-26-59(49,50)51)37(42)16-8-6-5-7-9-17-38-40(2,22-10-13-25-58(46,47)48)33-28-31(29-39(44)45)18-20-36(33)43(38)24-12-15-27-60(52,53)54/h5-9,16-21,28,30H,4,10-15,22-27,29H2,1-3H3,(H4-,44,45,46,47,48,49,50,51,52,53,54,55,56,57)
• InChIKey: KCLLGUBEMHHCRQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 263.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.15
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate?

The IUPAC name of 2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate (CID 86614820) is 2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate.

What is the SMILES notation for 2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate?

The canonical SMILES for 2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate is CCN1C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(CC(=O)O)cc3C2(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of 2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate?

The InChIKey is KCLLGUBEMHHCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2O14S4/c1-4-42-35-21-19-32(61(55,56)57)30-34(35)41(3,23-11-14-26-59(49,50)51)37(42)16-8-6-5-7-9-17-38-40(2,22-10-13-25-58(46,47)48)33-28-31(29-39(44)45)18-20-36(33)43(38)24-12-15-27-60(52,53)54/h5-9,16-21,28,30H,4,10-15,22-27,29H2,1-3H3,(H4-,44,45,46,47,48,49,50,51,52,53,54,55,56,57).

What are the key properties of 2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate?

2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate has a molecular weight of 927.15 g/mol, XLogP of 5.71, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[5-(carboxymethyl)-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate is sourced from PubChem (CID 86614820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).