N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide

C42H65N2O3S+ — CID 19015681

IUPACN-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2CC)S(=O)(=O)c2ccc(C)cc2)cc1C(C)(C)C
InChIInChI=1S/C42H65N2O3S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-23-32-47-41-30-27-37(33-40(41)42(4,5)6)34-44(35-38-24-21-22-31-43(38)8-2)48(45,46)39-28-25-36(3)26-29-39/h21-22,24-31,33H,7-20,23,32,34-35H2,1-6H3/q+1
InChIKeyOEZLXZMCHAQQMD-UHFFFAOYSA-N
MW678.06 g/mol
LogP10.85
Rot. Bonds23

About N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide

N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 19015681) has the molecular formula C42H65N2O3S+ and a molecular weight of 678.06 g/mol. Its IUPAC name is N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID19015681
Molecular FormulaC42H65N2O3S+
Molecular Weight678.06 g/mol
Exact Mass677.47
IUPAC NameN-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2CC)S(=O)(=O)c2ccc(C)cc2)cc1C(C)(C)C
InChIInChI=1S/C42H65N2O3S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-23-32-47-41-30-27-37(33-40(41)42(4,5)6)34-44(35-38-24-21-22-31-43(38)8-2)48(45,46)39-28-25-36(3)26-29-39/h21-22,24-31,33H,7-20,23,32,34-35H2,1-6H3/q+1
InChIKeyOEZLXZMCHAQQMD-UHFFFAOYSA-N
XLogP10.85
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.06
LogP ≤ 510.85
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'}

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Related Compounds

N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide
CID 19015542
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-methylbenzenesulfonamide
CID 19015522
N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide
CID 19014784
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide
CID 19014879
2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide
CID 19015212
N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide
CID 19014895
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
CID 19016323
N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
CID 19015469
N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide
CID 19015923
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19016337
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015138
N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide
CID 19015922

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide (CID 19015681) is N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide is CCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2CC)S(=O)(=O)c2ccc(C)cc2)cc1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is OEZLXZMCHAQQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65N2O3S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-23-32-47-41-30-27-37(33-40(41)42(4,5)6)34-44(35-38-24-21-22-31-43(38)8-2)48(45,46)39-28-25-36(3)26-29-39/h21-22,24-31,33H,7-20,23,32,34-35H2,1-6H3/q+1.
What are the key properties of N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide?
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 678.06 g/mol, XLogP of 10.85, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 19015681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).