dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium

C27H54NO+ — CID 174690593

IUPACdimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium
SMILESC=CC[N+](C)(C)C(C)CCCCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C27H54NO/c1-6-25-28(4,5)26(2)23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-27(3)29/h6,26H,1,7-25H2,2-5H3/q+1
InChIKeyJKFPAIIWYJKOQQ-UHFFFAOYSA-N
MW408.74 g/mol
LogP8.25
Rot. Bonds22

About dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium

dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium (PubChem CID 174690593) has the molecular formula C27H54NO+ and a molecular weight of 408.74 g/mol. Its IUPAC name is dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium.

Molecular Properties

Compound Namedimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium
PubChem CID174690593
Molecular FormulaC27H54NO+
Molecular Weight408.74 g/mol
Exact Mass408.42
IUPAC Namedimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium
SMILESC=CC[N+](C)(C)C(C)CCCCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C27H54NO/c1-6-25-28(4,5)26(2)23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-27(3)29/h6,26H,1,7-25H2,2-5H3/q+1
InChIKeyJKFPAIIWYJKOQQ-UHFFFAOYSA-N
XLogP8.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.74
LogP ≤ 58.25
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'}

Analyze dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-bis(prop-2-enyl)dodecanamide
CID 4420548
N,N-bis(prop-2-enyl)octadecanamide
CID 21304286
N,N-bis(prop-2-enyl)hexadecanamide
CID 85759454
1,8-Bis[bis(prop-2-enyl)amino]octane-3,6-dione
CID 87416520
3-[Bis(prop-2-enyl)amino]octan-2-one
CID 87692142
6-[Bis(prop-2-enyl)amino]octan-2-one
CID 87692143
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-(1-Undec-10-enylazepan-2-yl)propan-2-one
CID 158835533
1-[3-Oxodocosyl(prop-2-enyl)amino]docosan-3-one
CID 165017484
1-[Bis(prop-2-enyl)amino]docosan-3-one
CID 165051041
11-[Butan-2-yl(methyl)amino]undecan-3-one
CID 166554843

Frequently Asked Questions

What is the IUPAC name of dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium?
The IUPAC name of dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium (CID 174690593) is dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium.
What is the SMILES notation for dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium?
The canonical SMILES for dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium is C=CC[N+](C)(C)C(C)CCCCCCCCCCCCCCCCCCC(C)=O.
What is the InChIKey of dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium?
The InChIKey is JKFPAIIWYJKOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54NO/c1-6-25-28(4,5)26(2)23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-27(3)29/h6,26H,1,7-25H2,2-5H3/q+1.
What are the key properties of dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium?
dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium has a molecular weight of 408.74 g/mol, XLogP of 8.25, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(21-oxodocosan-2-yl)-prop-2-enylazanium is sourced from PubChem (CID 174690593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).