butyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride

C9H20ClNO — CID 87701877

IUPACbutyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride
SMILESCCCC[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C9H20NO.ClH/c1-4-5-6-10(2,3)7-9-8-11-9;/h9H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyRQLCLDJXUAOGNZ-UHFFFAOYSA-M
MW193.72 g/mol
LogP-1.73
Rot. Bonds5

About butyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride

butyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride (PubChem CID 87701877) has the molecular formula C9H20ClNO and a molecular weight of 193.72 g/mol. Its IUPAC name is butyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride.

Molecular Properties

Compound Namebutyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride
PubChem CID87701877
Molecular FormulaC9H20ClNO
Molecular Weight193.72 g/mol
Exact Mass193.12
IUPAC Namebutyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride
SMILESCCCC[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C9H20NO.ClH/c1-4-5-6-10(2,3)7-9-8-11-9;/h9H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyRQLCLDJXUAOGNZ-UHFFFAOYSA-M
XLogP-1.73
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.72
LogP ≤ 5-1.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride?
The IUPAC name of butyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride (CID 87701877) is butyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride.
What is the SMILES notation for butyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride?
The canonical SMILES for butyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride is CCCC[N+](C)(C)CC1CO1.[Cl-].
What is the InChIKey of butyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride?
The InChIKey is RQLCLDJXUAOGNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO.ClH/c1-4-5-6-10(2,3)7-9-8-11-9;/h9H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of butyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride?
butyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride has a molecular weight of 193.72 g/mol, XLogP of -1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-(oxiran-2-ylmethyl)azanium chloride is sourced from PubChem (CID 87701877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).