[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium

C39H45N2O6S+ — CID 135903075

About [2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium

[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium (PubChem CID 135903075) has the molecular formula C39H45N2O6S+ and a molecular weight of 669.86 g/mol. Its IUPAC name is [2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium
• PubChem CID: 135903075
• Molecular Formula: C39H45N2O6S+
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.30
• IUPAC Name: [2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium
• SMILES: CC[N+](CC)=c1ccc2c(-c3ccccc3)c(C)c(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1
• InChI: InChI=1S/C39H44N2O6S/c1-6-40(7-2)29-20-22-31-35(25-29)47-34(27(3)38(31)28-15-10-8-11-16-28)17-14-18-36-39(4,5)32-26-30(48(44,45)46)21-23-33(32)41(36)24-13-9-12-19-37(42)43/h8,10-11,14-18,20-23,25-26H,6-7,9,12-13,19,24H2,1-5H3,(H-,42,43,44,45,46)/p+1
• InChIKey: YWNYFNQFSHZTFP-UHFFFAOYSA-O
• XLogP: 7.76
• TPSA: 111.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium?

The IUPAC name of [2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium (CID 135903075) is [2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium.

What is the SMILES notation for [2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium?

The canonical SMILES for [2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium is CC[N+](CC)=c1ccc2c(-c3ccccc3)c(C)c(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1.

What is the InChIKey of [2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium?

The InChIKey is YWNYFNQFSHZTFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H44N2O6S/c1-6-40(7-2)29-20-22-31-35(25-29)47-34(27(3)38(31)28-15-10-8-11-16-28)17-14-18-36-39(4,5)32-26-30(48(44,45)46)21-23-33(32)41(36)24-13-9-12-19-37(42)43/h8,10-11,14-18,20-23,25-26H,6-7,9,12-13,19,24H2,1-5H3,(H-,42,43,44,45,46)/p+1.

What are the key properties of [2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium?

[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium has a molecular weight of 669.86 g/mol, XLogP of 7.76, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium is sourced from PubChem (CID 135903075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).