N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide

C32H50ClN2O2+ — CID 19016054

IUPACN-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(N(Cc2cc[n+](CC)cc2)C(C)=O)cc1Cl
InChIInChI=1S/C32H50ClN2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25-37-32-20-19-30(26-31(32)33)35(28(3)36)27-29-21-23-34(5-2)24-22-29/h19-24,26H,4-18,25,27H2,1-3H3/q+1
InChIKeyQXXBLADIOKRWCS-UHFFFAOYSA-N
MW530.22 g/mol
LogP9.06
Rot. Bonds20

About N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide

N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide (PubChem CID 19016054) has the molecular formula C32H50ClN2O2+ and a molecular weight of 530.22 g/mol. Its IUPAC name is N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
PubChem CID19016054
Molecular FormulaC32H50ClN2O2+
Molecular Weight530.22 g/mol
Exact Mass529.36
IUPAC NameN-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(N(Cc2cc[n+](CC)cc2)C(C)=O)cc1Cl
InChIInChI=1S/C32H50ClN2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25-37-32-20-19-30(26-31(32)33)35(28(3)36)27-29-21-23-34(5-2)24-22-29/h19-24,26H,4-18,25,27H2,1-3H3/q+1
InChIKeyQXXBLADIOKRWCS-UHFFFAOYSA-N
XLogP9.06
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.22
LogP ≤ 59.06
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide
CID 19015917
(3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 19014898
N-(3-chloro-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19015410
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19016065
N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide
CID 19015625
N-[2-(3-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19924598
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide
CID 19015406
2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide
CID 19015323
N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-1-ium-3-yl)methyl]phenyl]acetamide bromide
CID 19924362
N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[4-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342891
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide
CID 19015837
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide
CID 67806116

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide?
The IUPAC name of N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide (CID 19016054) is N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide?
The canonical SMILES for N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide is CCCCCCCCCCCCCCCCOc1ccc(N(Cc2cc[n+](CC)cc2)C(C)=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide?
The InChIKey is QXXBLADIOKRWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50ClN2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25-37-32-20-19-30(26-31(32)33)35(28(3)36)27-29-21-23-34(5-2)24-22-29/h19-24,26H,4-18,25,27H2,1-3H3/q+1.
What are the key properties of N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide?
N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide has a molecular weight of 530.22 g/mol, XLogP of 9.06, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide is sourced from PubChem (CID 19016054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).