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

C32H50ClIN2O2 — CID 19016065

IUPACN-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(C)=O)cc1Cl.[I-]
InChIInChI=1S/C32H50ClN2O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-37-32-19-18-30(25-31(32)33)27-35(28(2)36)26-29-20-22-34(3)23-21-29;/h18-23,25H,4-17,24,26-27H2,1-3H3;1H/q+1;/p-1
InChIKeyYZMZKIMOTMHPEH-UHFFFAOYSA-M
MW657.12 g/mol
LogP5.58
Rot. Bonds20

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

N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide (PubChem CID 19016065) has the molecular formula C32H50ClIN2O2 and a molecular weight of 657.12 g/mol. Its IUPAC name is N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide.

Molecular Properties

Compound NameN-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide
PubChem CID19016065
Molecular FormulaC32H50ClIN2O2
Molecular Weight657.12 g/mol
Exact Mass656.26
IUPAC NameN-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(C)=O)cc1Cl.[I-]
InChIInChI=1S/C32H50ClN2O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-37-32-19-18-30(25-31(32)33)27-35(28(2)36)26-29-20-22-34(3)23-21-29;/h18-23,25H,4-17,24,26-27H2,1-3H3;1H/q+1;/p-1
InChIKeyYZMZKIMOTMHPEH-UHFFFAOYSA-M
XLogP5.58
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.12
LogP ≤ 55.58
H-Bond Donors ≤ 50
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

(3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 19014898
2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015136
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide
CID 19015406
N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19016054
2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19015137
N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide
CID 19015917
N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014762
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide
CID 19015625
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
CID 19014946
N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19014737

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide?
The IUPAC name of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide (CID 19016065) is N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide.
What is the SMILES notation for N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide?
The canonical SMILES for N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide is CCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(C)=O)cc1Cl.[I-].
What is the InChIKey of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide?
The InChIKey is YZMZKIMOTMHPEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H50ClN2O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-37-32-19-18-30(25-31(32)33)27-35(28(2)36)26-29-20-22-34(3)23-21-29;/h18-23,25H,4-17,24,26-27H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide?
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide has a molecular weight of 657.12 g/mol, XLogP of 5.58, 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)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide is sourced from PubChem (CID 19016065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).