2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H29ClN3O3+ — CID 101428927

About 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 101428927) has the molecular formula C25H29ClN3O3+ and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 101428927
• Molecular Formula: C25H29ClN3O3+
• Molecular Weight: 454.98 g/mol
• Exact Mass: 454.19
• IUPAC Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCCn2cc[n+](C)c2)C(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1
• InChI: InChI=1S/C25H28ClN3O3/c1-16-21(24(31)32-12-11-29-10-9-28(4)15-29)22(17-5-7-18(26)8-6-17)23-19(27-16)13-25(2,3)14-20(23)30/h5-10,15,22H,11-14H2,1-4H3/p+1
• InChIKey: CZMSGKYBMMSNQY-UHFFFAOYSA-O
• XLogP: 3.81
• TPSA: 64.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.98
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 101428927) is 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCCn2cc[n+](C)c2)C(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1.

What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is CZMSGKYBMMSNQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28ClN3O3/c1-16-21(24(31)32-12-11-29-10-9-28(4)15-29)22(17-5-7-18(26)8-6-17)23-19(27-16)13-25(2,3)14-20(23)30/h5-10,15,22H,11-14H2,1-4H3/p+1.

What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 454.98 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 101428927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).