butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium

C20H38N3O3+ — CID 145131676

IUPACbutyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CCOC(=O)NC1CC(C)(C)CC(C)(COC#N)C1
InChIInChI=1S/C20H37N3O3/c1-7-8-9-23(5,6)10-11-26-18(24)22-17-12-19(2,3)14-20(4,13-17)15-25-16-21/h17H,7-15H2,1-6H3/p+1
InChIKeyAFVGUOGKMULAIB-UHFFFAOYSA-O
MW368.54 g/mol
LogP3.67
Rot. Bonds9

About butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium

butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium (PubChem CID 145131676) has the molecular formula C20H38N3O3+ and a molecular weight of 368.54 g/mol. Its IUPAC name is butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Namebutyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium
PubChem CID145131676
Molecular FormulaC20H38N3O3+
Molecular Weight368.54 g/mol
Exact Mass368.29
IUPAC Namebutyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CCOC(=O)NC1CC(C)(C)CC(C)(COC#N)C1
InChIInChI=1S/C20H37N3O3/c1-7-8-9-23(5,6)10-11-26-18(24)22-17-12-19(2,3)14-20(4,13-17)15-25-16-21/h17H,7-15H2,1-6H3/p+1
InChIKeyAFVGUOGKMULAIB-UHFFFAOYSA-O
XLogP3.67
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium?
The IUPAC name of butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium (CID 145131676) is butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium.
What is the SMILES notation for butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium?
The canonical SMILES for butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium is CCCC[N+](C)(C)CCOC(=O)NC1CC(C)(C)CC(C)(COC#N)C1.
What is the InChIKey of butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium?
The InChIKey is AFVGUOGKMULAIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H37N3O3/c1-7-8-9-23(5,6)10-11-26-18(24)22-17-12-19(2,3)14-20(4,13-17)15-25-16-21/h17H,7-15H2,1-6H3/p+1.
What are the key properties of butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium?
butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium has a molecular weight of 368.54 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium is sourced from PubChem (CID 145131676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).