2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide

C34H46BrClN2O2 — CID 19924257

IUPAC2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccccc2C[n+]2ccccc2)ccc1Cl.[Br-]
InChIInChI=1S/C34H45ClN2O2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-39-33-26-29(21-22-31(33)35)27-34(38)36-32-20-15-14-19-30(32)28-37-23-16-13-17-24-37;/h13-17,19-24,26H,2-12,18,25,27-28H2,1H3;1H
InChIKeyPBERPMYXRIPYQX-UHFFFAOYSA-N
MW630.11 g/mol
LogP5.94
Rot. Bonds19

About 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide

2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide (PubChem CID 19924257) has the molecular formula C34H46BrClN2O2 and a molecular weight of 630.11 g/mol. Its IUPAC name is 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide.

Molecular Properties

Compound Name2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide
PubChem CID19924257
Molecular FormulaC34H46BrClN2O2
Molecular Weight630.11 g/mol
Exact Mass628.24
IUPAC Name2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccccc2C[n+]2ccccc2)ccc1Cl.[Br-]
InChIInChI=1S/C34H45ClN2O2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-39-33-26-29(21-22-31(33)35)27-34(38)36-32-20-15-14-19-30(32)28-37-23-16-13-17-24-37;/h13-17,19-24,26H,2-12,18,25,27-28H2,1H3;1H
InChIKeyPBERPMYXRIPYQX-UHFFFAOYSA-N
XLogP5.94
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.11
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide?
The IUPAC name of 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide (CID 19924257) is 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide.
What is the SMILES notation for 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide?
The canonical SMILES for 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccccc2C[n+]2ccccc2)ccc1Cl.[Br-].
What is the InChIKey of 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide?
The InChIKey is PBERPMYXRIPYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN2O2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-39-33-26-29(21-22-31(33)35)27-34(38)36-32-20-15-14-19-30(32)28-37-23-16-13-17-24-37;/h13-17,19-24,26H,2-12,18,25,27-28H2,1H3;1H.
What are the key properties of 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide?
2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide has a molecular weight of 630.11 g/mol, XLogP of 5.94, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide is sourced from PubChem (CID 19924257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).