[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium

C38H51N2O7S+ — CID 140697123

About [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium

[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium (PubChem CID 140697123) has the molecular formula C38H51N2O7S+ and a molecular weight of 679.90 g/mol. Its IUPAC name is [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium
• PubChem CID: 140697123
• Molecular Formula: C38H51N2O7S+
• Molecular Weight: 679.90 g/mol
• Exact Mass: 679.34
• IUPAC Name: [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium
• SMILES: CC[N+](CC)=c1ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOC)oc-2c1
• InChI: InChI=1S/C38H50N2O7S/c1-8-39(9-2)27-17-19-30-31(37(3,4)5)25-28(47-34(30)24-27)14-13-15-35-38(6,21-23-46-7)32-26-29(48(43,44)45)18-20-33(32)40(35)22-12-10-11-16-36(41)42/h13-15,17-20,24-26H,8-12,16,21-23H2,1-7H3,(H-,41,42,43,44,45)/p+1
• InChIKey: WVQLNFAZLUEEJO-UHFFFAOYSA-O
• XLogP: 7.10
• TPSA: 120.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.90
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium?

The IUPAC name of [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium (CID 140697123) is [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium.

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

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

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

The InChIKey is WVQLNFAZLUEEJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H50N2O7S/c1-8-39(9-2)27-17-19-30-31(37(3,4)5)25-28(47-34(30)24-27)14-13-15-35-38(6,21-23-46-7)32-26-29(48(43,44)45)18-20-33(32)40(35)22-12-10-11-16-36(41)42/h13-15,17-20,24-26H,8-12,16,21-23H2,1-7H3,(H-,41,42,43,44,45)/p+1.

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

[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium has a molecular weight of 679.90 g/mol, XLogP of 7.10, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium is sourced from PubChem (CID 140697123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).