2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate

C42H45N4O8S- — CID 72556911

About 2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate

2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 72556911) has the molecular formula C42H45N4O8S- and a molecular weight of 765.91 g/mol. Its IUPAC name is 2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 72556911
• Molecular Formula: C42H45N4O8S-
• Molecular Weight: 765.91 g/mol
• Exact Mass: 765.30
• IUPAC Name: 2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: [C-]#[N+]C(=C=[N-])C1=C(C=C2N(CCCCCC(=O)O)c3ccc(C)cc3C2(C)C)C(=O)C1=CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C
• InChI: InChI=1S/C42H46N4O8S/c1-26-15-17-33-30(21-26)41(2,3)35(45(33)19-11-7-9-13-37(47)48)23-28-39(32(25-43)44-6)29(40(28)51)24-36-42(4,5)31-22-27(55(52,53)54)16-18-34(31)46(36)20-12-8-10-14-38(49)50/h15-18,21-24H,7-14,19-20H2,1-5H3,(H,47,48)(H,49,50)(H,52,53,54)/p-1
• InChIKey: KTFSNEHVQUXXNG-UHFFFAOYSA-M
• XLogP: 7.10
• TPSA: 181.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.91
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of 2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate (CID 72556911) is 2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate?

The canonical SMILES for 2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate is [C-]#[N+]C(=C=[N-])C1=C(C=C2N(CCCCCC(=O)O)c3ccc(C)cc3C2(C)C)C(=O)C1=CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.

What is the InChIKey of 2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate?

The InChIKey is KTFSNEHVQUXXNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H46N4O8S/c1-26-15-17-33-30(21-26)41(2,3)35(45(33)19-11-7-9-13-37(47)48)23-28-39(32(25-43)44-6)29(40(28)51)24-36-42(4,5)31-22-27(55(52,53)54)16-18-34(31)46(36)20-12-8-10-14-38(49)50/h15-18,21-24H,7-14,19-20H2,1-5H3,(H,47,48)(H,49,50)(H,52,53,54)/p-1.

What are the key properties of 2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate?

2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 765.91 g/mol, XLogP of 7.10, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-azanidylidene-1-isocyanoethenyl)-3-[[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 72556911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).