[4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium

C31H40N3O4+ — CID 76578312

About [4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium

[4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium (PubChem CID 76578312) has the molecular formula C31H40N3O4+ and a molecular weight of 518.68 g/mol. Its IUPAC name is [4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
• PubChem CID: 76578312
• Molecular Formula: C31H40N3O4+
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.30
• IUPAC Name: [4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
• SMILES: CCOC1=CC(=[N+](CC)CC)C=CC1=C(c1ccc(N(CC)CC)cc1OCC)c1ncccc1C(=O)O
• InChI: InChI=1S/C31H39N3O4/c1-7-33(8-2)22-15-17-24(27(20-22)37-11-5)29(30-26(31(35)36)14-13-19-32-30)25-18-16-23(34(9-3)10-4)21-28(25)38-12-6/h13-21H,7-12H2,1-6H3/p+1
• InChIKey: CRTMOXZTLMRYCT-UHFFFAOYSA-O
• XLogP: 5.81
• TPSA: 74.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?

The IUPAC name of [4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium (CID 76578312) is [4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium.

What is the SMILES notation for [4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?

The canonical SMILES for [4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium is CCOC1=CC(=[N+](CC)CC)C=CC1=C(c1ccc(N(CC)CC)cc1OCC)c1ncccc1C(=O)O.

What is the InChIKey of [4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?

The InChIKey is CRTMOXZTLMRYCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H39N3O4/c1-7-33(8-2)22-15-17-24(27(20-22)37-11-5)29(30-26(31(35)36)14-13-19-32-30)25-18-16-23(34(9-3)10-4)21-28(25)38-12-6/h13-21H,7-12H2,1-6H3/p+1.

What are the key properties of [4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?

[4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium has a molecular weight of 518.68 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium is sourced from PubChem (CID 76578312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).