tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium

C33H64NO3S+ — CID 101285581

IUPACtris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium
SMILESCCCCCCCC/C=C/[N+](/C=C/CCCCCCCC)(/C=C/CCCCCCCC)CCCS(=O)(=O)O
InChIInChI=1S/C33H63NO3S/c1-4-7-10-13-16-19-22-25-29-34(32-28-33-38(35,36)37,30-26-23-20-17-14-11-8-5-2)31-27-24-21-18-15-12-9-6-3/h25-27,29-31H,4-24,28,32-33H2,1-3H3/p+1/b29-25+,30-26+,31-27+
InChIKeyPNNIAXCPPYCFMM-AGOMCYSNSA-O
MW554.95 g/mol
LogP10.87
Rot. Bonds28

About tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium

tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium (PubChem CID 101285581) has the molecular formula C33H64NO3S+ and a molecular weight of 554.95 g/mol. Its IUPAC name is tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Nametris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium
PubChem CID101285581
Molecular FormulaC33H64NO3S+
Molecular Weight554.95 g/mol
Exact Mass554.46
IUPAC Nametris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium
SMILESCCCCCCCC/C=C/[N+](/C=C/CCCCCCCC)(/C=C/CCCCCCCC)CCCS(=O)(=O)O
InChIInChI=1S/C33H63NO3S/c1-4-7-10-13-16-19-22-25-29-34(32-28-33-38(35,36)37,30-26-23-20-17-14-11-8-5-2)31-27-24-21-18-15-12-9-6-3/h25-27,29-31H,4-24,28,32-33H2,1-3H3/p+1/b29-25+,30-26+,31-27+
InChIKeyPNNIAXCPPYCFMM-AGOMCYSNSA-O
XLogP10.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.95
LogP ≤ 510.87
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tris[(E)-dec-1-enyl]-(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

3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium
CID 101285587
tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium
CID 101285563
3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate
CID 177475221
hexadec-4-ene-1-sulfonic acid
CID 54039350
sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
tetradec-3-ene-1-sulfonic acid
CID 54404053
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
decane-1-sulfonic acid
CID 157391186
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
azane;octadecane-1-sulfonic acid
CID 173437409
decane-1-sulfonic acid;silver
CID 72587294

Frequently Asked Questions

What is the IUPAC name of tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium?
The IUPAC name of tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium (CID 101285581) is tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium?
The canonical SMILES for tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium is CCCCCCCC/C=C/[N+](/C=C/CCCCCCCC)(/C=C/CCCCCCCC)CCCS(=O)(=O)O.
What is the InChIKey of tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium?
The InChIKey is PNNIAXCPPYCFMM-AGOMCYSNSA-O. The full InChI is InChI=1S/C33H63NO3S/c1-4-7-10-13-16-19-22-25-29-34(32-28-33-38(35,36)37,30-26-23-20-17-14-11-8-5-2)31-27-24-21-18-15-12-9-6-3/h25-27,29-31H,4-24,28,32-33H2,1-3H3/p+1/b29-25+,30-26+,31-27+.
What are the key properties of tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium?
tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium has a molecular weight of 554.95 g/mol, XLogP of 10.87, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 101285581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).