2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium

C28H36ClN2O3+ — CID 67016397

About 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium

2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium (PubChem CID 67016397) has the molecular formula C28H36ClN2O3+ and a molecular weight of 484.06 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium
• PubChem CID: 67016397
• Molecular Formula: C28H36ClN2O3+
• Molecular Weight: 484.06 g/mol
• Exact Mass: 483.24
• IUPAC Name: 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium
• SMILES: CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1.C[N+](C)(C)CCO
• InChI: InChI=1S/C23H22ClNO2.C5H14NO/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23;1-6(2,3)4-5-7/h3-11H,12-14H2,1-2H3,(H,26,27);7H,4-5H2,1-3H3/q;+1
• InChIKey: FMTJEWMNEIHXRC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 62.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.06
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium?

The IUPAC name of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium (CID 67016397) is 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium.

What is the SMILES notation for 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium?

The canonical SMILES for 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1.C[N+](C)(C)CCO.

What is the InChIKey of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium?

The InChIKey is FMTJEWMNEIHXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO2.C5H14NO/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23;1-6(2,3)4-5-7/h3-11H,12-14H2,1-2H3,(H,26,27);7H,4-5H2,1-3H3/q;+1.

What are the key properties of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium?

2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 484.06 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 67016397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).