1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate

C29H46N2O2 — CID 175551422

IUPAC1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1C.O=C([O-])Nc1ccccc1
InChIInChI=1S/C22H40N.C7H7NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22(23)2;9-7(10)8-6-4-2-1-3-5-6/h16,18-19,21H,3-15,17,20H2,1-2H3;1-5,8H,(H,9,10)/q+1;/p-1
InChIKeySWNKMYSQHRSTIG-UHFFFAOYSA-M
MW454.70 g/mol
LogP7.21
Rot. Bonds16

About 1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate

1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate (PubChem CID 175551422) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is 1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate.

Molecular Properties

Compound Name1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate
PubChem CID175551422
Molecular FormulaC29H46N2O2
Molecular Weight454.70 g/mol
Exact Mass454.36
IUPAC Name1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1C.O=C([O-])Nc1ccccc1
InChIInChI=1S/C22H40N.C7H7NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22(23)2;9-7(10)8-6-4-2-1-3-5-6/h16,18-19,21H,3-15,17,20H2,1-2H3;1-5,8H,(H,9,10)/q+1;/p-1
InChIKeySWNKMYSQHRSTIG-UHFFFAOYSA-M
XLogP7.21
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
CID 175583407
1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
1-butyl-2-methylpyridin-1-ium
CID 13240378
2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 11455659
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
2-ethyl-1-hexylpyridin-1-ium acetate
CID 171570105
1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide
CID 146551973
2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide)
CID 88512078
2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
CID 12598864
2-methyl-1-propylpyridin-1-ium
CID 3808515
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate?
The IUPAC name of 1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate (CID 175551422) is 1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate.
What is the SMILES notation for 1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate?
The canonical SMILES for 1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate is CCCCCCCCCCCCCCCC[n+]1ccccc1C.O=C([O-])Nc1ccccc1.
What is the InChIKey of 1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate?
The InChIKey is SWNKMYSQHRSTIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H40N.C7H7NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22(23)2;9-7(10)8-6-4-2-1-3-5-6/h16,18-19,21H,3-15,17,20H2,1-2H3;1-5,8H,(H,9,10)/q+1;/p-1.
What are the key properties of 1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate?
1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate has a molecular weight of 454.70 g/mol, XLogP of 7.21, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate is sourced from PubChem (CID 175551422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).