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

C42H82NO3S+ — CID 101285587

IUPAC3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium
SMILESCCCCCCCCCCC/C=C/[N+](/C=C/CCCCCCCCCCC)(/C=C/CCCCCCCCCCC)CCCS(=O)(=O)O
InChIInChI=1S/C42H81NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-38-43(41-37-42-47(44,45)46,39-35-32-29-26-23-20-17-14-11-8-5-2)40-36-33-30-27-24-21-18-15-12-9-6-3/h34-36,38-40H,4-33,37,41-42H2,1-3H3/p+1/b38-34+,39-35+,40-36+
InChIKeyVMBCCPPHXFPUTI-WBINFHJHSA-O
MW681.19 g/mol
LogP14.38
Rot. Bonds37

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

3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium (PubChem CID 101285587) has the molecular formula C42H82NO3S+ and a molecular weight of 681.19 g/mol. Its IUPAC name is 3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium.

Molecular Properties

Compound Name3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium
PubChem CID101285587
Molecular FormulaC42H82NO3S+
Molecular Weight681.19 g/mol
Exact Mass680.60
IUPAC Name3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium
SMILESCCCCCCCCCCC/C=C/[N+](/C=C/CCCCCCCCCCC)(/C=C/CCCCCCCCCCC)CCCS(=O)(=O)O
InChIInChI=1S/C42H81NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-38-43(41-37-42-47(44,45)46,39-35-32-29-26-23-20-17-14-11-8-5-2)40-36-33-30-27-24-21-18-15-12-9-6-3/h34-36,38-40H,4-33,37,41-42H2,1-3H3/p+1/b38-34+,39-35+,40-36+
InChIKeyVMBCCPPHXFPUTI-WBINFHJHSA-O
XLogP14.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.19
LogP ≤ 514.38
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'}

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Related Compounds

tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium
CID 101285581
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 3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium?
The IUPAC name of 3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium (CID 101285587) is 3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium.
What is the SMILES notation for 3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium?
The canonical SMILES for 3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium is CCCCCCCCCCC/C=C/[N+](/C=C/CCCCCCCCCCC)(/C=C/CCCCCCCCCCC)CCCS(=O)(=O)O.
What is the InChIKey of 3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium?
The InChIKey is VMBCCPPHXFPUTI-WBINFHJHSA-O. The full InChI is InChI=1S/C42H81NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-38-43(41-37-42-47(44,45)46,39-35-32-29-26-23-20-17-14-11-8-5-2)40-36-33-30-27-24-21-18-15-12-9-6-3/h34-36,38-40H,4-33,37,41-42H2,1-3H3/p+1/b38-34+,39-35+,40-36+.
What are the key properties of 3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium?
3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium has a molecular weight of 681.19 g/mol, XLogP of 14.38, 37 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium is sourced from PubChem (CID 101285587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).