dimethyl-octadecanoyl-prop-2-enylazanium chloride

C23H46ClNO — CID 174336474

IUPACdimethyl-octadecanoyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)C(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C23H46NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)24(3,4)22-6-2;/h6H,2,5,7-22H2,1,3-4H3;1H/q+1;/p-1
InChIKeyIJEPURHTWUBFOY-UHFFFAOYSA-M
MW388.08 g/mol
LogP4.04
Rot. Bonds18

About dimethyl-octadecanoyl-prop-2-enylazanium chloride

dimethyl-octadecanoyl-prop-2-enylazanium chloride (PubChem CID 174336474) has the molecular formula C23H46ClNO and a molecular weight of 388.08 g/mol. Its IUPAC name is dimethyl-octadecanoyl-prop-2-enylazanium chloride.

Molecular Properties

Compound Namedimethyl-octadecanoyl-prop-2-enylazanium chloride
PubChem CID174336474
Molecular FormulaC23H46ClNO
Molecular Weight388.08 g/mol
Exact Mass387.33
IUPAC Namedimethyl-octadecanoyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)C(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C23H46NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)24(3,4)22-6-2;/h6H,2,5,7-22H2,1,3-4H3;1H/q+1;/p-1
InChIKeyIJEPURHTWUBFOY-UHFFFAOYSA-M
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.08
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecanoyl-prop-2-enylazanium chloride?
The IUPAC name of dimethyl-octadecanoyl-prop-2-enylazanium chloride (CID 174336474) is dimethyl-octadecanoyl-prop-2-enylazanium chloride.
What is the SMILES notation for dimethyl-octadecanoyl-prop-2-enylazanium chloride?
The canonical SMILES for dimethyl-octadecanoyl-prop-2-enylazanium chloride is C=CC[N+](C)(C)C(=O)CCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of dimethyl-octadecanoyl-prop-2-enylazanium chloride?
The InChIKey is IJEPURHTWUBFOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H46NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)24(3,4)22-6-2;/h6H,2,5,7-22H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of dimethyl-octadecanoyl-prop-2-enylazanium chloride?
dimethyl-octadecanoyl-prop-2-enylazanium chloride has a molecular weight of 388.08 g/mol, XLogP of 4.04, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecanoyl-prop-2-enylazanium chloride is sourced from PubChem (CID 174336474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).