ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride

C25H50ClNO — CID 174653204

IUPACethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(CC)CC(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C25H50NO.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)24-26(4,7-3)23-6-2;/h6H,2,5,7-24H2,1,3-4H3;1H/q+1;/p-1
InChIKeyYTPVOIUDUCUELY-UHFFFAOYSA-M
MW416.13 g/mol
LogP4.47
Rot. Bonds21

About ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride

ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride (PubChem CID 174653204) has the molecular formula C25H50ClNO and a molecular weight of 416.13 g/mol. Its IUPAC name is ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride.

Molecular Properties

Compound Nameethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride
PubChem CID174653204
Molecular FormulaC25H50ClNO
Molecular Weight416.13 g/mol
Exact Mass415.36
IUPAC Nameethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(CC)CC(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C25H50NO.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)24-26(4,7-3)23-6-2;/h6H,2,5,7-24H2,1,3-4H3;1H/q+1;/p-1
InChIKeyYTPVOIUDUCUELY-UHFFFAOYSA-M
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.13
LogP ≤ 54.47
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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Related Compounds

Dodecylcarbonylmethyldimethyl(4-penten-2-ynyl)ammonium chloride
CID 129761546
3-[Bis(prop-2-enyl)amino]octan-2-one
CID 87692142
1,11-Bis[bis(prop-2-enyl)amino]undecan-6-one
CID 88091414
1-[Bis(prop-2-enyl)amino]octan-3-one
CID 89786527
1-[3-Oxodocosyl(prop-2-enyl)amino]docosan-3-one
CID 165017484
1-[Bis(prop-2-enyl)amino]docosan-3-one
CID 165051041
Dimethyl-octadecanoyl-prop-2-enylazanium chloride
CID 174336474
2,3-Dioxoicosyl-dimethyl-prop-2-enylazanium chloride
CID 174396189
Ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride
CID 174444199
Ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride
CID 174486117
Dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium
CID 174690593
dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride
CID 175000550

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride?
The IUPAC name of ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride (CID 174653204) is ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride.
What is the SMILES notation for ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride?
The canonical SMILES for ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride is C=CC[N+](C)(CC)CC(=O)CCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride?
The InChIKey is YTPVOIUDUCUELY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H50NO.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)24-26(4,7-3)23-6-2;/h6H,2,5,7-24H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride?
ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride has a molecular weight of 416.13 g/mol, XLogP of 4.47, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-(2-oxononadecyl)-prop-2-enylazanium chloride is sourced from PubChem (CID 174653204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).