(2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride

C14H31ClN2O2 — CID 160770962

IUPAC(2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride
SMILESCCCCC(CCCC)(C[N+](C)(C)C)OC(N)=O.[Cl-]
InChIInChI=1S/C14H30N2O2.ClH/c1-6-8-10-14(11-9-7-2,18-13(15)17)12-16(3,4)5;/h6-12H2,1-5H3,(H-,15,17);1H
InChIKeyRZHQVIPRGYCHOI-UHFFFAOYSA-N
MW294.87 g/mol
LogP-0.09
Rot. Bonds9

About (2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride

(2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride (PubChem CID 160770962) has the molecular formula C14H31ClN2O2 and a molecular weight of 294.87 g/mol. Its IUPAC name is (2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride
PubChem CID160770962
Molecular FormulaC14H31ClN2O2
Molecular Weight294.87 g/mol
Exact Mass294.21
IUPAC Name(2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride
SMILESCCCCC(CCCC)(C[N+](C)(C)C)OC(N)=O.[Cl-]
InChIInChI=1S/C14H30N2O2.ClH/c1-6-8-10-14(11-9-7-2,18-13(15)17)12-16(3,4)5;/h6-12H2,1-5H3,(H-,15,17);1H
InChIKeyRZHQVIPRGYCHOI-UHFFFAOYSA-N
XLogP-0.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride?
The IUPAC name of (2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride (CID 160770962) is (2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride.
What is the SMILES notation for (2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride?
The canonical SMILES for (2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride is CCCCC(CCCC)(C[N+](C)(C)C)OC(N)=O.[Cl-].
What is the InChIKey of (2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride?
The InChIKey is RZHQVIPRGYCHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2.ClH/c1-6-8-10-14(11-9-7-2,18-13(15)17)12-16(3,4)5;/h6-12H2,1-5H3,(H-,15,17);1H.
What are the key properties of (2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride?
(2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride has a molecular weight of 294.87 g/mol, XLogP of -0.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride is sourced from PubChem (CID 160770962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).