pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate

C13H21N2O2+ — CID 70818234

IUPACpyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OC[n+]1ccccc1)C(C)C
InChIInChI=1S/C13H21N2O2/c1-11(2)15(12(3)4)13(16)17-10-14-8-6-5-7-9-14/h5-9,11-12H,10H2,1-4H3/q+1
InChIKeyAKVWJYFCSGCMGC-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.19
Rot. Bonds4

About pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate

pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate (PubChem CID 70818234) has the molecular formula C13H21N2O2+ and a molecular weight of 237.32 g/mol. Its IUPAC name is pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Namepyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate
PubChem CID70818234
Molecular FormulaC13H21N2O2+
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Namepyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OC[n+]1ccccc1)C(C)C
InChIInChI=1S/C13H21N2O2/c1-11(2)15(12(3)4)13(16)17-10-14-8-6-5-7-9-14/h5-9,11-12H,10H2,1-4H3/q+1
InChIKeyAKVWJYFCSGCMGC-UHFFFAOYSA-N
XLogP2.19
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate?
The IUPAC name of pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate (CID 70818234) is pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate?
The canonical SMILES for pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)OC[n+]1ccccc1)C(C)C.
What is the InChIKey of pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate?
The InChIKey is AKVWJYFCSGCMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O2/c1-11(2)15(12(3)4)13(16)17-10-14-8-6-5-7-9-14/h5-9,11-12H,10H2,1-4H3/q+1.
What are the key properties of pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate?
pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate has a molecular weight of 237.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 70818234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).