(2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate

C40H52N2O8S — CID 140697027

About (2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate

(2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate (PubChem CID 140697027) has the molecular formula C40H52N2O8S and a molecular weight of 720.93 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
• PubChem CID: 140697027
• Molecular Formula: C40H52N2O8S
• Molecular Weight: 720.93 g/mol
• Exact Mass: 720.34
• IUPAC Name: (2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
• SMILES: COCC[N+](CCOC)=c1ccc2c(/C=C/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)cc(C(C)(C)C)oc-2c1
• InChI: InChI=1S/C40H52N2O8S/c1-39(2,3)37-26-29(32-19-17-30(27-35(32)50-37)41(22-24-48-6)23-25-49-7)14-10-8-11-15-36-40(4,5)33-28-31(51(45,46)47)18-20-34(33)42(36)21-13-9-12-16-38(43)44/h8,10-11,14-15,17-20,26-28H,9,12-13,16,21-25H2,1-7H3,(H-,43,44,45,46,47)
• InChIKey: ODUJEQFXFBOOQJ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 132.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.93
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate (CID 140697027) is (2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate is COCC[N+](CCOC)=c1ccc2c(/C=C/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)cc(C(C)(C)C)oc-2c1.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?

The InChIKey is ODUJEQFXFBOOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O8S/c1-39(2,3)37-26-29(32-19-17-30(27-35(32)50-37)41(22-24-48-6)23-25-49-7)14-10-8-11-15-36-40(4,5)33-28-31(51(45,46)47)18-20-34(33)42(36)21-13-9-12-16-38(43)44/h8,10-11,14-15,17-20,26-28H,9,12-13,16,21-25H2,1-7H3,(H-,43,44,45,46,47).

What are the key properties of (2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?

(2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate has a molecular weight of 720.93 g/mol, XLogP of 6.55, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 140697027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).