dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride

C26H52ClNO2 — CID 87453745

IUPACdimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride
SMILESC=CC(=O)OC(C)C[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C26H52NO2.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(4,5)24-25(3)29-26(28)7-2;/h7,25H,2,6,8-24H2,1,3-5H3;1H/q+1;/p-1
InChIKeyPVNPSAWIQFQNSM-UHFFFAOYSA-M
MW446.16 g/mol
LogP4.45
Rot. Bonds21

About dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride

dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride (PubChem CID 87453745) has the molecular formula C26H52ClNO2 and a molecular weight of 446.16 g/mol. Its IUPAC name is dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride
PubChem CID87453745
Molecular FormulaC26H52ClNO2
Molecular Weight446.16 g/mol
Exact Mass445.37
IUPAC Namedimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride
SMILESC=CC(=O)OC(C)C[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C26H52NO2.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(4,5)24-25(3)29-26(28)7-2;/h7,25H,2,6,8-24H2,1,3-5H3;1H/q+1;/p-1
InChIKeyPVNPSAWIQFQNSM-UHFFFAOYSA-M
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.16
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

decyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium
CID 171783669
dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 171783670
dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 174865877
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
hexadecyl-dimethyl-propylazanium;prop-2-enamide;chloride
CID 175133844
ethyl-dimethyl-octylazanium;prop-2-enamide;chloride
CID 160519683
4-prop-2-enoyloxynonan-2-yl prop-2-enoate
CID 102116709
heptadecan-8-yl prop-2-enoate
CID 121420657
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
octadecan-6-yl prop-2-enoate
CID 91523695

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride?
The IUPAC name of dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride (CID 87453745) is dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride.
What is the SMILES notation for dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride?
The canonical SMILES for dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride is C=CC(=O)OC(C)C[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride?
The InChIKey is PVNPSAWIQFQNSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H52NO2.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(4,5)24-25(3)29-26(28)7-2;/h7,25H,2,6,8-24H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride?
dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride has a molecular weight of 446.16 g/mol, XLogP of 4.45, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride is sourced from PubChem (CID 87453745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).