dimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride

C23H48ClNO — CID 19885700

IUPACdimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C1OC1C.[Cl-]
InChIInChI=1S/C23H48NO.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3,4)23-22(2)25-23;/h22-23H,5-21H2,1-4H3;1H/q+1;/p-1
InChIKeyKLTPVPAVZRXDED-UHFFFAOYSA-M
MW390.10 g/mol
LogP4.07
Rot. Bonds18

About dimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride

dimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride (PubChem CID 19885700) has the molecular formula C23H48ClNO and a molecular weight of 390.10 g/mol. Its IUPAC name is dimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride.

Molecular Properties

Compound Namedimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride
PubChem CID19885700
Molecular FormulaC23H48ClNO
Molecular Weight390.10 g/mol
Exact Mass389.34
IUPAC Namedimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C1OC1C.[Cl-]
InChIInChI=1S/C23H48NO.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3,4)23-22(2)25-23;/h22-23H,5-21H2,1-4H3;1H/q+1;/p-1
InChIKeyKLTPVPAVZRXDED-UHFFFAOYSA-M
XLogP4.07
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.10
LogP ≤ 54.07
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 dimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride?
The IUPAC name of dimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride (CID 19885700) is dimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride.
What is the SMILES notation for dimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride?
The canonical SMILES for dimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)C1OC1C.[Cl-].
What is the InChIKey of dimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride?
The InChIKey is KLTPVPAVZRXDED-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H48NO.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3,4)23-22(2)25-23;/h22-23H,5-21H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride?
dimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride has a molecular weight of 390.10 g/mol, XLogP of 4.07, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-methyloxiran-2-yl)-octadecylazanium chloride is sourced from PubChem (CID 19885700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).