6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid

C39H53N2O12S3+ — CID 123659900

About 6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid

6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (PubChem CID 123659900) has the molecular formula C39H53N2O12S3+ and a molecular weight of 838.06 g/mol. Its IUPAC name is 6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 123659900
• Molecular Formula: C39H53N2O12S3+
• Molecular Weight: 838.06 g/mol
• Exact Mass: 837.28
• IUPAC Name: 6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
• SMILES: COCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)OC)cc3C2(C)C)C(C)(CCCS(=O)(=O)OC)c2cc(S(=O)(=O)OC)ccc21
• InChI: InChI=1S/C39H52N2O12S3/c1-38(2)31-27-29(55(46,47)52-6)18-20-33(31)40(23-13-9-12-17-37(42)43)35(38)15-10-8-11-16-36-39(3,22-14-26-54(44,45)51-5)32-28-30(56(48,49)53-7)19-21-34(32)41(36)24-25-50-4/h8,10-11,15-16,18-21,27-28H,9,12-14,17,22-26H2,1-7H3/p+1
• InChIKey: VPYUBXKKVMEGCD-UHFFFAOYSA-O
• XLogP: 5.55
• TPSA: 182.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.06
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (CID 123659900) is 6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is COCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)OC)cc3C2(C)C)C(C)(CCCS(=O)(=O)OC)c2cc(S(=O)(=O)OC)ccc21.

What is the InChIKey of 6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?

The InChIKey is VPYUBXKKVMEGCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H52N2O12S3/c1-38(2)31-27-29(55(46,47)52-6)18-20-33(31)40(23-13-9-12-17-37(42)43)35(38)15-10-8-11-16-36-39(3,22-14-26-54(44,45)51-5)32-28-30(56(48,49)53-7)19-21-34(32)41(36)24-25-50-4/h8,10-11,15-16,18-21,27-28H,9,12-14,17,22-26H2,1-7H3/p+1.

What are the key properties of 6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?

6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid has a molecular weight of 838.06 g/mol, XLogP of 5.55, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methylindol-2-ylidene]penta-1,3-dienyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 123659900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).