(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide

C31H37ClIN3O4 — CID 66597079

About (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide (PubChem CID 66597079) has the molecular formula C31H37ClIN3O4 and a molecular weight of 678.01 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide.

Molecular Properties

• Compound Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide
• PubChem CID: 66597079
• Molecular Formula: C31H37ClIN3O4
• Molecular Weight: 678.01 g/mol
• Exact Mass: 677.15
• IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide
• SMILES: C[N+]1(C)CCC(OC(=O)Nc2cc(CCCC(=O)Nc3ccc(CO)c(Cl)c3)ccc2-c2ccccc2)CC1.[I-]
• InChI: InChI=1S/C31H36ClN3O4.HI/c1-35(2)17-15-26(16-18-35)39-31(38)34-29-19-22(11-14-27(29)23-8-4-3-5-9-23)7-6-10-30(37)33-25-13-12-24(21-36)28(32)20-25;/h3-5,8-9,11-14,19-20,26,36H,6-7,10,15-18,21H2,1-2H3,(H-,33,34,37,38);1H
• InChIKey: KJOUYPHCPQHBHJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.01
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide?

The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide (CID 66597079) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide.

What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide?

The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide is C[N+]1(C)CCC(OC(=O)Nc2cc(CCCC(=O)Nc3ccc(CO)c(Cl)c3)ccc2-c2ccccc2)CC1.[I-].

What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide?

The InChIKey is KJOUYPHCPQHBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4.HI/c1-35(2)17-15-26(16-18-35)39-31(38)34-29-19-22(11-14-27(29)23-8-4-3-5-9-23)7-6-10-30(37)33-25-13-12-24(21-36)28(32)20-25;/h3-5,8-9,11-14,19-20,26,36H,6-7,10,15-18,21H2,1-2H3,(H-,33,34,37,38);1H.

What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide?

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide has a molecular weight of 678.01 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide is sourced from PubChem (CID 66597079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).