dimethyl-octadecanoyl-(3-sulfopropyl)azanium

C23H48NO4S+ — CID 101150998

IUPACdimethyl-octadecanoyl-(3-sulfopropyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C23H47NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)24(2,3)21-19-22-29(26,27)28/h4-22H2,1-3H3/p+1
InChIKeyBFCJXPBFJRNRTC-UHFFFAOYSA-O
MW434.71 g/mol
LogP6.13
Rot. Bonds20

About dimethyl-octadecanoyl-(3-sulfopropyl)azanium

dimethyl-octadecanoyl-(3-sulfopropyl)azanium (PubChem CID 101150998) has the molecular formula C23H48NO4S+ and a molecular weight of 434.71 g/mol. Its IUPAC name is dimethyl-octadecanoyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-octadecanoyl-(3-sulfopropyl)azanium
PubChem CID101150998
Molecular FormulaC23H48NO4S+
Molecular Weight434.71 g/mol
Exact Mass434.33
IUPAC Namedimethyl-octadecanoyl-(3-sulfopropyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C23H47NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)24(2,3)21-19-22-29(26,27)28/h4-22H2,1-3H3/p+1
InChIKeyBFCJXPBFJRNRTC-UHFFFAOYSA-O
XLogP6.13
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dimethyl-octadecanoyl-(3-sulfopropyl)azanium 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

ethyl-dimethyl-octadecanoylazanium;sulfuric acid
CID 174382530
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
2-hydroxyethyl-dimethyl-octadecanoylazanium
CID 21145645
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
decane-1-sulfonic acid
CID 157391186
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
CID 101277874
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
ethyl-dimethyl-tetradecanoylazanium chloride
CID 142704587
ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid
CID 175238516
decane-1-sulfonic acid;silver
CID 72587294

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecanoyl-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-octadecanoyl-(3-sulfopropyl)azanium (CID 101150998) is dimethyl-octadecanoyl-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-octadecanoyl-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-octadecanoyl-(3-sulfopropyl)azanium is CCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-octadecanoyl-(3-sulfopropyl)azanium?
The InChIKey is BFCJXPBFJRNRTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H47NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)24(2,3)21-19-22-29(26,27)28/h4-22H2,1-3H3/p+1.
What are the key properties of dimethyl-octadecanoyl-(3-sulfopropyl)azanium?
dimethyl-octadecanoyl-(3-sulfopropyl)azanium has a molecular weight of 434.71 g/mol, XLogP of 6.13, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecanoyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 101150998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).