2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid

C38H42N2O7S4+2 — CID 59124985

About 2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid

2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid (PubChem CID 59124985) has the molecular formula C38H42N2O7S4+2 and a molecular weight of 767.03 g/mol. Its IUPAC name is 2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid.

Molecular Properties

• Compound Name: 2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid
• PubChem CID: 59124985
• Molecular Formula: C38H42N2O7S4+2
• Molecular Weight: 767.03 g/mol
• Exact Mass: 766.19
• IUPAC Name: 2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)C(=CC1=C(S)C(=CC3=[N+](CCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(=S)C1=S)[N+]21CCCC1C(=O)O
• InChI: InChI=1S/C38H40N2O7S4/c1-21-11-14-28-26(17-21)38(4,5)31(40(28)16-8-9-29(40)36(43)44)20-24-33(48)23(34(49)35(24)50)19-30-37(2,3)25-18-22(51(45,46)47)12-13-27(25)39(30)15-7-6-10-32(41)42/h11-14,17-20,29H,6-10,15-16H2,1-5H3,(H2-2,41,42,43,44,45,46,47,48,50)/p+2
• InChIKey: VYTXZFUVYWNICE-UHFFFAOYSA-P
• XLogP: 7.17
• TPSA: 131.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.03
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid?

The IUPAC name of 2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid (CID 59124985) is 2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid.

What is the SMILES notation for 2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid?

The canonical SMILES for 2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid is Cc1ccc2c(c1)C(C)(C)C(=CC1=C(S)C(=CC3=[N+](CCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(=S)C1=S)[N+]21CCCC1C(=O)O.

What is the InChIKey of 2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid?

The InChIKey is VYTXZFUVYWNICE-UHFFFAOYSA-P. The full InChI is InChI=1S/C38H40N2O7S4/c1-21-11-14-28-26(17-21)38(4,5)31(40(28)16-8-9-29(40)36(43)44)20-24-33(48)23(34(49)35(24)50)19-30-37(2,3)25-18-22(51(45,46)47)12-13-27(25)39(30)15-7-6-10-32(41)42/h11-14,17-20,29H,6-10,15-16H2,1-5H3,(H2-2,41,42,43,44,45,46,47,48,50)/p+2.

What are the key properties of 2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid?

2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid has a molecular weight of 767.03 g/mol, XLogP of 7.17, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[[3-[[1-(4-carboxybutyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopenten-1-yl]methylidene]-3',3',5'-trimethylspiro[azolidin-1-ium-1,1'-indol-1-ium]-2-carboxylic acid is sourced from PubChem (CID 59124985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).