N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide

C37H54BrClN2O2 — CID 19924362

About N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide

N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 19924362) has the molecular formula C37H54BrClN2O2 and a molecular weight of 674.21 g/mol. Its IUPAC name is N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide
• PubChem CID: 19924362
• Molecular Formula: C37H54BrClN2O2
• Molecular Weight: 674.21 g/mol
• Exact Mass: 672.31
• IUPAC Name: N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccc(CC3(C)C=C(C)C=[NH+]C3)cc2)cc1Cl.[Br-]
• InChI: InChI=1S/C37H53ClN2O2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-42-36-22-19-33(24-35(36)38)28-40(31(3)41)34-20-17-32(18-21-34)26-37(4)25-30(2)27-39-29-37;/h17-22,24-25,27H,5-16,23,26,28-29H2,1-4H3;1H
• InChIKey: CCWXGTLDTBIZIX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 43.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.21
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide?

The IUPAC name of N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide (CID 19924362) is N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide.

What is the SMILES notation for N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide?

The canonical SMILES for N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccc(CC3(C)C=C(C)C=[NH+]C3)cc2)cc1Cl.[Br-].

What is the InChIKey of N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide?

The InChIKey is CCWXGTLDTBIZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53ClN2O2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-42-36-22-19-33(24-35(36)38)28-40(31(3)41)34-20-17-32(18-21-34)26-37(4)25-30(2)27-39-29-37;/h17-22,24-25,27H,5-16,23,26,28-29H2,1-4H3;1H.

What are the key properties of N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide?

N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 674.21 g/mol, XLogP of 5.64, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 19924362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).