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

C35H49BrN2O2 — CID 19925429

IUPACN-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccc(Cc3ccc[nH+]c3)cc2)cc1.[Br-]
InChIInChI=1S/C35H48N2O2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-26-39-35-23-19-32(20-24-35)29-37(30(2)38)34-21-17-31(18-22-34)27-33-16-15-25-36-28-33;/h15-25,28H,3-14,26-27,29H2,1-2H3;1H
InChIKeyQRWKCOLXKFPYCJ-UHFFFAOYSA-N
MW609.69 g/mol
LogP5.73
Rot. Bonds19

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

N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide (PubChem CID 19925429) has the molecular formula C35H49BrN2O2 and a molecular weight of 609.69 g/mol. Its IUPAC name is N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide.

Molecular Properties

Compound NameN-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
PubChem CID19925429
Molecular FormulaC35H49BrN2O2
Molecular Weight609.69 g/mol
Exact Mass608.30
IUPAC NameN-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccc(Cc3ccc[nH+]c3)cc2)cc1.[Br-]
InChIInChI=1S/C35H48N2O2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-26-39-35-23-19-32(20-24-35)29-37(30(2)38)34-21-17-31(18-22-34)27-33-16-15-25-36-28-33;/h15-25,28H,3-14,26-27,29H2,1-2H3;1H
InChIKeyQRWKCOLXKFPYCJ-UHFFFAOYSA-N
XLogP5.73
TPSA43.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(pyridin-1-ium-3-ylmethyl)phenyl]acetamide bromide
CID 19924571
[3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate
CID 10460092
N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
CID 10414650
N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
CID 173349070
N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
CID 11764590
N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
CID 19925532
N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
CID 19924802
N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-dodecoxyphenyl)methyl]acetamide
CID 19925357
N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide
CID 102225702
N-benzyl-N-(4-methoxyphenyl)hexanamide
CID 60594646
N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide
CID 19015917
N-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)phenyl]-N-[(4-octadecoxyphenyl)methyl]acetamide
CID 20822712

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide?
The IUPAC name of N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide (CID 19925429) is N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide.
What is the SMILES notation for N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide?
The canonical SMILES for N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccc(Cc3ccc[nH+]c3)cc2)cc1.[Br-].
What is the InChIKey of N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide?
The InChIKey is QRWKCOLXKFPYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-26-39-35-23-19-32(20-24-35)29-37(30(2)38)34-21-17-31(18-22-34)27-33-16-15-25-36-28-33;/h15-25,28H,3-14,26-27,29H2,1-2H3;1H.
What are the key properties of N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide?
N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide has a molecular weight of 609.69 g/mol, XLogP of 5.73, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide is sourced from PubChem (CID 19925429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).