dodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride

C17H36ClNO — CID 87258353

IUPACdodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)C1OC1C.[Cl-]
InChIInChI=1S/C17H36NO.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-18(3,4)17-16(2)19-17;/h16-17H,5-15H2,1-4H3;1H/q+1;/p-1
InChIKeyZYBGHYNIUYVRNB-UHFFFAOYSA-M
MW305.93 g/mol
LogP1.73
Rot. Bonds12

About dodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride

dodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride (PubChem CID 87258353) has the molecular formula C17H36ClNO and a molecular weight of 305.93 g/mol. Its IUPAC name is dodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride.

Molecular Properties

Compound Namedodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride
PubChem CID87258353
Molecular FormulaC17H36ClNO
Molecular Weight305.93 g/mol
Exact Mass305.25
IUPAC Namedodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)C1OC1C.[Cl-]
InChIInChI=1S/C17H36NO.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-18(3,4)17-16(2)19-17;/h16-17H,5-15H2,1-4H3;1H/q+1;/p-1
InChIKeyZYBGHYNIUYVRNB-UHFFFAOYSA-M
XLogP1.73
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.93
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 dodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride?
The IUPAC name of dodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride (CID 87258353) is dodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride.
What is the SMILES notation for dodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride?
The canonical SMILES for dodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride is CCCCCCCCCCCC[N+](C)(C)C1OC1C.[Cl-].
What is the InChIKey of dodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride?
The InChIKey is ZYBGHYNIUYVRNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36NO.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-18(3,4)17-16(2)19-17;/h16-17H,5-15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride?
dodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride has a molecular weight of 305.93 g/mol, XLogP of 1.73, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(3-methyloxiran-2-yl)azanium chloride is sourced from PubChem (CID 87258353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).