benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H27N2O3+ — CID 4752338

About benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 4752338) has the molecular formula C25H27N2O3+ and a molecular weight of 403.50 g/mol. Its IUPAC name is benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 4752338
• Molecular Formula: C25H27N2O3+
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.20
• IUPAC Name: benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2cc[nH+]cc2)C2=C(CC(C)(C)CC2=O)N1
• InChI: InChI=1S/C25H26N2O3/c1-16-21(24(29)30-15-17-7-5-4-6-8-17)22(18-9-11-26-12-10-18)23-19(27-16)13-25(2,3)14-20(23)28/h4-12,22,27H,13-15H2,1-3H3/p+1
• InChIKey: IABVJLGSZSZKSY-UHFFFAOYSA-O
• XLogP: 3.85
• TPSA: 69.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.50
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 4752338) is benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cc[nH+]cc2)C2=C(CC(C)(C)CC2=O)N1.

What is the InChIKey of benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is IABVJLGSZSZKSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N2O3/c1-16-21(24(29)30-15-17-7-5-4-6-8-17)22(18-9-11-26-12-10-18)23-19(27-16)13-25(2,3)14-20(23)28/h4-12,22,27H,13-15H2,1-3H3/p+1.

What are the key properties of benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?

benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 4752338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).