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

C38H57N2O3S+ — CID 19015542

IUPACN-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](CC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1C(C)(C)C
InChIInChI=1S/C38H57N2O3S/c1-7-9-10-11-12-13-14-15-16-17-28-43-37-23-20-34(29-36(37)38(4,5)6)31-40(30-33-24-26-39(8-2)27-25-33)44(41,42)35-21-18-32(3)19-22-35/h18-27,29H,7-17,28,30-31H2,1-6H3/q+1
InChIKeyRYPZAWHCOSNXSH-UHFFFAOYSA-N
MW621.95 g/mol
LogP9.29
Rot. Bonds19

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

N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 19015542) has the molecular formula C38H57N2O3S+ and a molecular weight of 621.95 g/mol. Its IUPAC name is N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID19015542
Molecular FormulaC38H57N2O3S+
Molecular Weight621.95 g/mol
Exact Mass621.41
IUPAC NameN-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](CC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1C(C)(C)C
InChIInChI=1S/C38H57N2O3S/c1-7-9-10-11-12-13-14-15-16-17-28-43-37-23-20-34(29-36(37)38(4,5)6)31-40(30-33-24-26-39(8-2)27-25-33)44(41,42)35-21-18-32(3)19-22-35/h18-27,29H,7-17,28,30-31H2,1-6H3/q+1
InChIKeyRYPZAWHCOSNXSH-UHFFFAOYSA-N
XLogP9.29
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.95
LogP ≤ 59.29
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-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide
CID 19014784
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-methylbenzenesulfonamide
CID 19015522
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide
CID 19015681
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide
CID 19014879
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate
CID 19015110
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
CID 19014946
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide
CID 19015262
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide
CID 19015406
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19016337
N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide
CID 19014895
N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
CID 19015469
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
CID 19016323

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide (CID 19015542) is N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide is CCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](CC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is RYPZAWHCOSNXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N2O3S/c1-7-9-10-11-12-13-14-15-16-17-28-43-37-23-20-34(29-36(37)38(4,5)6)31-40(30-33-24-26-39(8-2)27-25-33)44(41,42)35-21-18-32(3)19-22-35/h18-27,29H,7-17,28,30-31H2,1-6H3/q+1.
What are the key properties of N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide?
N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 621.95 g/mol, XLogP of 9.29, 19 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-dodecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 19015542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).