6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid

C39H52N3O21S6+ — CID 175629494

About 6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid

6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 175629494) has the molecular formula C39H52N3O21S6+ and a molecular weight of 1091.25 g/mol. Its IUPAC name is 6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 175629494
• Molecular Formula: C39H52N3O21S6+
• Molecular Weight: 1091.25 g/mol
• Exact Mass: 1090.14
• IUPAC Name: 6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
• SMILES: CC1(C)C(C=CC=CC=C2N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c3C2(C)CCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c21
• InChI: InChI=1S/C39H51N3O21S6/c1-38(2)32(41(17-9-5-8-14-34(43)44)30-24-27(68(58,59)60)25-31(36(30)38)69(61,62)63)12-6-4-7-13-33-39(3,15-10-19-64(46,47)48)35-28(37(45)40-16-21-66(52,53)54)22-26(67(55,56)57)23-29(35)42(33)18-11-20-65(49,50)51/h4,6-7,12-13,22-25H,5,8-11,14-21H2,1-3H3,(H7-,40,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1
• InChIKey: RHJROWQZCZMSPN-UHFFFAOYSA-O
• XLogP: 2.79
• TPSA: 398.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.25
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid (CID 175629494) is 6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid is CC1(C)C(C=CC=CC=C2N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c3C2(C)CCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c21.

What is the InChIKey of 6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid?

The InChIKey is RHJROWQZCZMSPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H51N3O21S6/c1-38(2)32(41(17-9-5-8-14-34(43)44)30-24-27(68(58,59)60)25-31(36(30)38)69(61,62)63)12-6-4-7-13-33-39(3,15-10-19-64(46,47)48)35-28(37(45)40-16-21-66(52,53)54)22-26(67(55,56)57)23-29(35)42(33)18-11-20-65(49,50)51/h4,6-7,12-13,22-25H,5,8-11,14-21H2,1-3H3,(H7-,40,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1.

What are the key properties of 6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid?

6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 1091.25 g/mol, XLogP of 2.79, 24 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 175629494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).