N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide

C33H54ClIN2O3S — CID 19015406

IUPACN-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](CCC)cc2)S(C)(=O)=O)cc1Cl.[I-]
InChIInChI=1S/C33H54ClN2O3S.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-26-39-33-20-19-31(27-32(33)34)29-36(40(3,37)38)28-30-21-24-35(23-5-2)25-22-30;/h19-22,24-25,27H,4-18,23,26,28-29H2,1-3H3;1H/q+1;/p-1
InChIKeyOWXFQVAYAMPALB-UHFFFAOYSA-M
MW721.23 g/mol
LogP5.86
Rot. Bonds23

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

N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide (PubChem CID 19015406) has the molecular formula C33H54ClIN2O3S and a molecular weight of 721.23 g/mol. Its IUPAC name is N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide.

Molecular Properties

Compound NameN-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide
PubChem CID19015406
Molecular FormulaC33H54ClIN2O3S
Molecular Weight721.23 g/mol
Exact Mass720.26
IUPAC NameN-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](CCC)cc2)S(C)(=O)=O)cc1Cl.[I-]
InChIInChI=1S/C33H54ClN2O3S.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-26-39-33-20-19-31(27-32(33)34)29-36(40(3,37)38)28-30-21-24-35(23-5-2)25-22-30;/h19-22,24-25,27H,4-18,23,26,28-29H2,1-3H3;1H/q+1;/p-1
InChIKeyOWXFQVAYAMPALB-UHFFFAOYSA-M
XLogP5.86
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.23
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide
CID 19016108
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-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19016054
N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19014737
(3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 19014898
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide
CID 19014879
2-(3-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide
CID 19016132
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014762
N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide
CID 19015542

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide?
The IUPAC name of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide (CID 19015406) is N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide.
What is the SMILES notation for N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide?
The canonical SMILES for N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide is CCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](CCC)cc2)S(C)(=O)=O)cc1Cl.[I-].
What is the InChIKey of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide?
The InChIKey is OWXFQVAYAMPALB-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H54ClN2O3S.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-26-39-33-20-19-31(27-32(33)34)29-36(40(3,37)38)28-30-21-24-35(23-5-2)25-22-30;/h19-22,24-25,27H,4-18,23,26,28-29H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide?
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide has a molecular weight of 721.23 g/mol, XLogP of 5.86, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide is sourced from PubChem (CID 19015406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).