[1-(isocyanatomethyl)cyclohexyl]-trimethylazanium

C11H21N2O+ — CID 174429912

IUPAC[1-(isocyanatomethyl)cyclohexyl]-trimethylazanium
SMILESC[N+](C)(C)C1(CN=C=O)CCCCC1
InChIInChI=1S/C11H21N2O/c1-13(2,3)11(9-12-10-14)7-5-4-6-8-11/h4-9H2,1-3H3/q+1
InChIKeyPKNZEXAUKMJLHR-UHFFFAOYSA-N
MW197.30 g/mol
LogP1.73
Rot. Bonds3

About [1-(isocyanatomethyl)cyclohexyl]-trimethylazanium

[1-(isocyanatomethyl)cyclohexyl]-trimethylazanium (PubChem CID 174429912) has the molecular formula C11H21N2O+ and a molecular weight of 197.30 g/mol. Its IUPAC name is [1-(isocyanatomethyl)cyclohexyl]-trimethylazanium.

Molecular Properties

Compound Name[1-(isocyanatomethyl)cyclohexyl]-trimethylazanium
PubChem CID174429912
Molecular FormulaC11H21N2O+
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name[1-(isocyanatomethyl)cyclohexyl]-trimethylazanium
SMILESC[N+](C)(C)C1(CN=C=O)CCCCC1
InChIInChI=1S/C11H21N2O/c1-13(2,3)11(9-12-10-14)7-5-4-6-8-11/h4-9H2,1-3H3/q+1
InChIKeyPKNZEXAUKMJLHR-UHFFFAOYSA-N
XLogP1.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(isocyanatomethyl)cyclohexyl]-trimethylazanium?
The IUPAC name of [1-(isocyanatomethyl)cyclohexyl]-trimethylazanium (CID 174429912) is [1-(isocyanatomethyl)cyclohexyl]-trimethylazanium.
What is the SMILES notation for [1-(isocyanatomethyl)cyclohexyl]-trimethylazanium?
The canonical SMILES for [1-(isocyanatomethyl)cyclohexyl]-trimethylazanium is C[N+](C)(C)C1(CN=C=O)CCCCC1.
What is the InChIKey of [1-(isocyanatomethyl)cyclohexyl]-trimethylazanium?
The InChIKey is PKNZEXAUKMJLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2O/c1-13(2,3)11(9-12-10-14)7-5-4-6-8-11/h4-9H2,1-3H3/q+1.
What are the key properties of [1-(isocyanatomethyl)cyclohexyl]-trimethylazanium?
[1-(isocyanatomethyl)cyclohexyl]-trimethylazanium has a molecular weight of 197.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(isocyanatomethyl)cyclohexyl]-trimethylazanium is sourced from PubChem (CID 174429912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).