(1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide

C14H14ClIN2O2 — CID 163342725

IUPAC(1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide
SMILESC[n+]1ccc(COC(=O)Nc2ccc(Cl)cc2)cc1.[I-]
InChIInChI=1S/C14H13ClN2O2.HI/c1-17-8-6-11(7-9-17)10-19-14(18)16-13-4-2-12(15)3-5-13;/h2-9H,10H2,1H3;1H
InChIKeyXSFSQNSDFNGCDO-UHFFFAOYSA-N
MW404.64 g/mol
LogP-0.08
Rot. Bonds3

About (1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide

(1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide (PubChem CID 163342725) has the molecular formula C14H14ClIN2O2 and a molecular weight of 404.64 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide.

Molecular Properties

Compound Name(1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide
PubChem CID163342725
Molecular FormulaC14H14ClIN2O2
Molecular Weight404.64 g/mol
Exact Mass403.98
IUPAC Name(1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide
SMILESC[n+]1ccc(COC(=O)Nc2ccc(Cl)cc2)cc1.[I-]
InChIInChI=1S/C14H13ClN2O2.HI/c1-17-8-6-11(7-9-17)10-19-14(18)16-13-4-2-12(15)3-5-13;/h2-9H,10H2,1H3;1H
InChIKeyXSFSQNSDFNGCDO-UHFFFAOYSA-N
XLogP-0.08
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate
CID 171824056
(4-azidophenyl)methyl N-(4-chlorophenyl)carbamate
CID 10662163
(4-chlorophenyl)methyl N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]carbamate
CID 171824737
(4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate
CID 171824303
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
[4-(sulfanylamino)phenyl]methyl N-(4-ethylphenyl)carbamate
CID 134513469
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
(4-chlorophenyl)methyl N-[4-(pyridin-2-ylmethyl)phenyl]carbamate
CID 171824793
(4-chlorophenyl)methyl N-[4-(pyridin-3-ylmethyl)phenyl]carbamate
CID 171824215
(4-chlorophenyl)methyl N-[4-[[(2-methylpyrimidine-5-carbonyl)amino]methyl]phenyl]carbamate
CID 171824141
(4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate
CID 171824839
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351

Frequently Asked Questions

What is the IUPAC name of (1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide?
The IUPAC name of (1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide (CID 163342725) is (1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide.
What is the SMILES notation for (1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide?
The canonical SMILES for (1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide is C[n+]1ccc(COC(=O)Nc2ccc(Cl)cc2)cc1.[I-].
What is the InChIKey of (1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide?
The InChIKey is XSFSQNSDFNGCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2.HI/c1-17-8-6-11(7-9-17)10-19-14(18)16-13-4-2-12(15)3-5-13;/h2-9H,10H2,1H3;1H.
What are the key properties of (1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide?
(1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide has a molecular weight of 404.64 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide is sourced from PubChem (CID 163342725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).