[4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium

C38H43N2O3+ — CID 91394108

About [4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium

[4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium (PubChem CID 91394108) has the molecular formula C38H43N2O3+ and a molecular weight of 575.77 g/mol. Its IUPAC name is [4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium
• PubChem CID: 91394108
• Molecular Formula: C38H43N2O3+
• Molecular Weight: 575.77 g/mol
• Exact Mass: 575.33
• IUPAC Name: [4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium
• SMILES: CC[N+](CC)=c1ccc2c(C=CC=C3N(CCCCCC(=O)O)c4ccccc4C3(C)C)cc(-c3ccccc3)oc-2c1
• InChI: InChI=1S/C38H42N2O3/c1-5-39(6-2)30-23-24-31-29(26-34(43-35(31)27-30)28-16-9-7-10-17-28)18-15-21-36-38(3,4)32-19-12-13-20-33(32)40(36)25-14-8-11-22-37(41)42/h7,9-10,12-13,15-21,23-24,26-27H,5-6,8,11,14,22,25H2,1-4H3/p+1
• InChIKey: DDMVCSFUINKDOR-UHFFFAOYSA-O
• XLogP: 8.20
• TPSA: 56.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.77
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium?

The IUPAC name of [4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium (CID 91394108) is [4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium.

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

The canonical SMILES for [4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium is CC[N+](CC)=c1ccc2c(C=CC=C3N(CCCCCC(=O)O)c4ccccc4C3(C)C)cc(-c3ccccc3)oc-2c1.

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

The InChIKey is DDMVCSFUINKDOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H42N2O3/c1-5-39(6-2)30-23-24-31-29(26-34(43-35(31)27-30)28-16-9-7-10-17-28)18-15-21-36-38(3,4)32-19-12-13-20-33(32)40(36)25-14-8-11-22-37(41)42/h7,9-10,12-13,15-21,23-24,26-27H,5-6,8,11,14,22,25H2,1-4H3/p+1.

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

[4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium has a molecular weight of 575.77 g/mol, XLogP of 8.20, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium is sourced from PubChem (CID 91394108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).