3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide

C31H48ClIN2O2 — CID 19015612

IUPAC3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2CC)cc1Cl.[I-]
InChIInChI=1S/C31H47ClN2O2.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-24-36-30-22-21-27(25-29(30)32)31(35)33-26-28-20-17-18-23-34(28)4-2;/h17-18,20-23,25H,3-16,19,24,26H2,1-2H3;1H
InChIKeyNLJOGLNSNGHWDV-UHFFFAOYSA-N
MW643.09 g/mol
LogP5.44
Rot. Bonds20

About 3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide

3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide (PubChem CID 19015612) has the molecular formula C31H48ClIN2O2 and a molecular weight of 643.09 g/mol. Its IUPAC name is 3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide.

Molecular Properties

Compound Name3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide
PubChem CID19015612
Molecular FormulaC31H48ClIN2O2
Molecular Weight643.09 g/mol
Exact Mass642.24
IUPAC Name3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2CC)cc1Cl.[I-]
InChIInChI=1S/C31H47ClN2O2.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-24-36-30-22-21-27(25-29(30)32)31(35)33-26-28-20-17-18-23-34(28)4-2;/h17-18,20-23,25H,3-16,19,24,26H2,1-2H3;1H
InChIKeyNLJOGLNSNGHWDV-UHFFFAOYSA-N
XLogP5.44
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.09
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
CID 19015601
3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
CID 19015396
3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
CID 19014917
2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide
CID 19015212
2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide
CID 19015041
(3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015285
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide
CID 19016138
N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide
CID 19015482
3-chloro-4-dodecoxybenzamide
CID 172740881
4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
CID 19016140

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide?
The IUPAC name of 3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide (CID 19015612) is 3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide.
What is the SMILES notation for 3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide?
The canonical SMILES for 3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide is CCCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2CC)cc1Cl.[I-].
What is the InChIKey of 3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide?
The InChIKey is NLJOGLNSNGHWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClN2O2.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-24-36-30-22-21-27(25-29(30)32)31(35)33-26-28-20-17-18-23-34(28)4-2;/h17-18,20-23,25H,3-16,19,24,26H2,1-2H3;1H.
What are the key properties of 3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide?
3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide has a molecular weight of 643.09 g/mol, XLogP of 5.44, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide is sourced from PubChem (CID 19015612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).