(3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride

C27H56ClNO — CID 141357759

IUPAC(3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCC1(C)OC1([NH3+])CC.[Cl-]
InChIInChI=1S/C27H55NO.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)27(28,5-2)29-26;/h4-25,28H2,1-3H3;1H
InChIKeyIBVKEDOHCYMWGG-UHFFFAOYSA-N
MW446.20 g/mol
LogP5.34
Rot. Bonds22

About (3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride

(3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride (PubChem CID 141357759) has the molecular formula C27H56ClNO and a molecular weight of 446.20 g/mol. Its IUPAC name is (3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride.

Molecular Properties

Compound Name(3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride
PubChem CID141357759
Molecular FormulaC27H56ClNO
Molecular Weight446.20 g/mol
Exact Mass445.41
IUPAC Name(3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCC1(C)OC1([NH3+])CC.[Cl-]
InChIInChI=1S/C27H55NO.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)27(28,5-2)29-26;/h4-25,28H2,1-3H3;1H
InChIKeyIBVKEDOHCYMWGG-UHFFFAOYSA-N
XLogP5.34
TPSA40.17 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.20
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride?
The IUPAC name of (3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride (CID 141357759) is (3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride.
What is the SMILES notation for (3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride?
The canonical SMILES for (3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride is CCCCCCCCCCCCCCCCCCCCCCC1(C)OC1([NH3+])CC.[Cl-].
What is the InChIKey of (3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride?
The InChIKey is IBVKEDOHCYMWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)27(28,5-2)29-26;/h4-25,28H2,1-3H3;1H.
What are the key properties of (3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride?
(3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride has a molecular weight of 446.20 g/mol, XLogP of 5.34, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride is sourced from PubChem (CID 141357759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).