dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride

C26H53ClN2O2 — CID 3024333

IUPACdimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
SMILESCC(C)CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C26H52N2O2.ClH/c1-24(2)18-15-13-11-9-7-5-6-8-10-12-14-16-19-26(29)27-20-17-21-28(3,4)22-25-23-30-25;/h24-25H,5-23H2,1-4H3;1H
InChIKeyRJIUYPCWTSGCKF-UHFFFAOYSA-N
MW461.18 g/mol
LogP3.09
Rot. Bonds21

About dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride

dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride (PubChem CID 3024333) has the molecular formula C26H53ClN2O2 and a molecular weight of 461.18 g/mol. Its IUPAC name is dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
PubChem CID3024333
Molecular FormulaC26H53ClN2O2
Molecular Weight461.18 g/mol
Exact Mass460.38
IUPAC Namedimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
SMILESCC(C)CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C26H52N2O2.ClH/c1-24(2)18-15-13-11-9-7-5-6-8-10-12-14-16-19-26(29)27-20-17-21-28(3,4)22-25-23-30-25;/h24-25H,5-23H2,1-4H3;1H
InChIKeyRJIUYPCWTSGCKF-UHFFFAOYSA-N
XLogP3.09
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.18
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride 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

3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride
CID 131635385
N-butyl-7-methyloctanamide
CID 154028337
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
N-hexyl-6-methylheptanamide
CID 141197249
10-(oxiran-2-ylmethyl)-N-[6-[10-(oxiran-2-ylmethyl)octadecanoylamino]hexyl]octadecanamide
CID 87578056
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
12-(5-methylhexylamino)-12-oxododecanethioic S-acid
CID 156820065
9-(oxiran-2-yl)-N-[4-[9-(oxiran-2-yl)nonanoylamino]butyl]nonanamide
CID 118147117
3-(7-methyloctanoylamino)propanoic acid
CID 115729984
N-(2-aminoethyl)-7-methyloctanamide
CID 145373236
N-(4-methylpentyl)-9-(prop-1-en-2-ylamino)nonanamide
CID 168959940

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?
The IUPAC name of dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride (CID 3024333) is dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride.
What is the SMILES notation for dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?
The canonical SMILES for dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride is CC(C)CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC1CO1.[Cl-].
What is the InChIKey of dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?
The InChIKey is RJIUYPCWTSGCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O2.ClH/c1-24(2)18-15-13-11-9-7-5-6-8-10-12-14-16-19-26(29)27-20-17-21-28(3,4)22-25-23-30-25;/h24-25H,5-23H2,1-4H3;1H.
What are the key properties of dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?
dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride has a molecular weight of 461.18 g/mol, XLogP of 3.09, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride is sourced from PubChem (CID 3024333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).