N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide

C37H54ClN2O3S+ — CID 19014879

IUPACN-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C37H54ClN2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-43-37-26-23-33(29-36(37)38)30-40(31-34-20-17-18-27-39(34)3)44(41,42)35-24-21-32(2)22-25-35/h17-18,20-27,29H,4-16,19,28,30-31H2,1-3H3/q+1
InChIKeyBEAMIEDBKWITAE-UHFFFAOYSA-N
MW642.37 g/mol
LogP9.72
Rot. Bonds22

About N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide

N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide (PubChem CID 19014879) has the molecular formula C37H54ClN2O3S+ and a molecular weight of 642.37 g/mol. Its IUPAC name is N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide
PubChem CID19014879
Molecular FormulaC37H54ClN2O3S+
Molecular Weight642.37 g/mol
Exact Mass641.35
IUPAC NameN-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C37H54ClN2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-43-37-26-23-33(29-36(37)38)30-40(31-34-20-17-18-27-39(34)3)44(41,42)35-24-21-32(2)22-25-35/h17-18,20-27,29H,4-16,19,28,30-31H2,1-3H3/q+1
InChIKeyBEAMIEDBKWITAE-UHFFFAOYSA-N
XLogP9.72
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.37
LogP ≤ 59.72
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-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-methylbenzenesulfonamide
CID 19015681
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-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-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide
CID 19015406
N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide
CID 19015482
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19016065
N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19014737
N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014762
(3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015285
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide (CID 19014879) is N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide is CCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide?
The InChIKey is BEAMIEDBKWITAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54ClN2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-43-37-26-23-33(29-36(37)38)30-40(31-34-20-17-18-27-39(34)3)44(41,42)35-24-21-32(2)22-25-35/h17-18,20-27,29H,4-16,19,28,30-31H2,1-3H3/q+1.
What are the key properties of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide?
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide has a molecular weight of 642.37 g/mol, XLogP of 9.72, 22 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]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 19014879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).