N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide

C32H53N2O3S+ — CID 19016108

IUPACN-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](CCC)cc2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C32H53N2O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-25-37-32-19-18-31(29(3)26-32)28-34(38(4,35)36)27-30-20-23-33(22-6-2)24-21-30/h18-21,23-24,26H,5-17,22,25,27-28H2,1-4H3/q+1
InChIKeyBQYASQITYKCMEO-UHFFFAOYSA-N
MW545.85 g/mol
LogP7.73
Rot. Bonds21

About N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide

N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide (PubChem CID 19016108) has the molecular formula C32H53N2O3S+ and a molecular weight of 545.85 g/mol. Its IUPAC name is N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide
PubChem CID19016108
Molecular FormulaC32H53N2O3S+
Molecular Weight545.85 g/mol
Exact Mass545.38
IUPAC NameN-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](CCC)cc2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C32H53N2O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-25-37-32-19-18-31(29(3)26-32)28-34(38(4,35)36)27-30-20-23-33(22-6-2)24-21-30/h18-21,23-24,26H,5-17,22,25,27-28H2,1-4H3/q+1
InChIKeyBQYASQITYKCMEO-UHFFFAOYSA-N
XLogP7.73
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide
CID 19015406
N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19015576
N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015575
2-methyl-4-octadecoxybenzenesulfonic acid
CID 87684045
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide
CID 19014882
1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene
CID 70896677
N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide
CID 19015943
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide
CID 19015006
1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide
CID 19015551
2-methyl-4-nonoxyaniline
CID 43128997
2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19014839

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide?
The IUPAC name of N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide (CID 19016108) is N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide is CCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](CCC)cc2)S(C)(=O)=O)c(C)c1.
What is the InChIKey of N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide?
The InChIKey is BQYASQITYKCMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N2O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-25-37-32-19-18-31(29(3)26-32)28-34(38(4,35)36)27-30-20-23-33(22-6-2)24-21-30/h18-21,23-24,26H,5-17,22,25,27-28H2,1-4H3/q+1.
What are the key properties of N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide?
N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide has a molecular weight of 545.85 g/mol, XLogP of 7.73, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide is sourced from PubChem (CID 19016108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).