dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium

C23H49N2O4S+ — CID 101277874

IUPACdimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
SMILESCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C23H48N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(26)24-19-16-20-25(2,3)21-17-22-30(27,28)29/h4-22H2,1-3H3,(H-,24,26,27,28,29)/p+1
InChIKeyXIRSLOAOPWZDIC-UHFFFAOYSA-O
MW449.72 g/mol
LogP4.94
Rot. Bonds21

About dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium

dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium (PubChem CID 101277874) has the molecular formula C23H49N2O4S+ and a molecular weight of 449.72 g/mol. Its IUPAC name is dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
PubChem CID101277874
Molecular FormulaC23H49N2O4S+
Molecular Weight449.72 g/mol
Exact Mass449.34
IUPAC Namedimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
SMILESCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C23H48N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(26)24-19-16-20-25(2,3)21-17-22-30(27,28)29/h4-22H2,1-3H3,(H-,24,26,27,28,29)/p+1
InChIKeyXIRSLOAOPWZDIC-UHFFFAOYSA-O
XLogP4.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.72
LogP ≤ 54.94
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
CID 126689664
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium (CID 101277874) is dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium is CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium?
The InChIKey is XIRSLOAOPWZDIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H48N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(26)24-19-16-20-25(2,3)21-17-22-30(27,28)29/h4-22H2,1-3H3,(H-,24,26,27,28,29)/p+1.
What are the key properties of dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium?
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium has a molecular weight of 449.72 g/mol, XLogP of 4.94, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 101277874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).