(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate

C21H21N2O3+ — CID 4101476

IUPAC(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate
SMILESCOc1cc(C)[n+](OC(=O)N(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C21H21N2O3/c1-16-14-20(25-3)15-17(2)23(16)26-21(24)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15H,1-3H3/q+1
InChIKeyJITVRNYXIFBVJT-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.99
Rot. Bonds4

About (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate

(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate (PubChem CID 4101476) has the molecular formula C21H21N2O3+ and a molecular weight of 349.41 g/mol. Its IUPAC name is (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate.

Molecular Properties

Compound Name(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate
PubChem CID4101476
Molecular FormulaC21H21N2O3+
Molecular Weight349.41 g/mol
Exact Mass349.15
IUPAC Name(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate
SMILESCOc1cc(C)[n+](OC(=O)N(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C21H21N2O3/c1-16-14-20(25-3)15-17(2)23(16)26-21(24)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15H,1-3H3/q+1
InChIKeyJITVRNYXIFBVJT-UHFFFAOYSA-N
XLogP3.99
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide
CID 126476762
3,5-dimethoxy-N-(4-methoxyphenyl)-N-phenylaniline
CID 101074592
2-(N-(2,6-dichloro-4-methoxyphenyl)anilino)-2-oxoacetyl chloride
CID 18546385
[4-(diphenylcarbamoyloxy)-2,5-dimethylhexan-3-yl] N,N-diphenylcarbamate
CID 118271941
3-methoxy-N-(4-methoxyphenyl)-N-phenylbenzamide
CID 23582269
N-(2,4-dimethoxyphenyl)-N-phenylacetamide
CID 101328675
5-methoxy-3-N,3-N-bis(2-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 164786812
[4-(4-methoxyphenyl)piperazin-1-yl] N,N-diphenylcarbamate
CID 175266285
cyclohexylmethyl N-(3-methoxyphenyl)-N-phenylcarbamate
CID 143865566
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
CID 122607216
(2R)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-methyl-N-phenylpropanamide
CID 54006663

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate?
The IUPAC name of (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate (CID 4101476) is (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate.
What is the SMILES notation for (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate?
The canonical SMILES for (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate is COc1cc(C)[n+](OC(=O)N(c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate?
The InChIKey is JITVRNYXIFBVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O3/c1-16-14-20(25-3)15-17(2)23(16)26-21(24)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15H,1-3H3/q+1.
What are the key properties of (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate?
(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate has a molecular weight of 349.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate is sourced from PubChem (CID 4101476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).