[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium

C29H36ClN2O4+ — CID 2826738

About [4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium

[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium (PubChem CID 2826738) has the molecular formula C29H36ClN2O4+ and a molecular weight of 512.07 g/mol. Its IUPAC name is [4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium.

Molecular Properties

• Compound Name: [4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
• PubChem CID: 2826738
• Molecular Formula: C29H36ClN2O4+
• Molecular Weight: 512.07 g/mol
• Exact Mass: 511.24
• IUPAC Name: [4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
• SMILES: CC1=CC(=[N+](CCO)CCO)C=CC1=C(c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl
• InChI: InChI=1S/C29H36ClN2O4/c1-21-19-23(31(11-15-33)12-16-34)7-9-25(21)29(27-5-3-4-6-28(27)30)26-10-8-24(20-22(26)2)32(13-17-35)14-18-36/h3-10,19-20,33-36H,11-18H2,1-2H3/q+1
• InChIKey: YXYIRTFZUOLTSM-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 87.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.07
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
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-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?

The IUPAC name of [4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium (CID 2826738) is [4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium.

What is the SMILES notation for [4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?

The canonical SMILES for [4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium is CC1=CC(=[N+](CCO)CCO)C=CC1=C(c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl.

What is the InChIKey of [4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?

The InChIKey is YXYIRTFZUOLTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN2O4/c1-21-19-23(31(11-15-33)12-16-34)7-9-25(21)29(27-5-3-4-6-28(27)30)26-10-8-24(20-22(26)2)32(13-17-35)14-18-36/h3-10,19-20,33-36H,11-18H2,1-2H3/q+1.

What are the key properties of [4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?

[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium has a molecular weight of 512.07 g/mol, XLogP of 3.20, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 2826738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).