3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate

C30H57NO3S — CID 177475221

IUPAC3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate
SMILESCCCCCCC/C=C/[N+](/C=C/CCCCCCC)(/C=C/CCCCCCC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C30H57NO3S/c1-4-7-10-13-16-19-22-26-31(29-25-30-35(32,33)34,27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h22-24,26-28H,4-21,25,29-30H2,1-3H3/b26-22+,27-23+,28-24+
InChIKeyYVFRDBMMZQAIAE-IOIKHUMKSA-N
MW511.86 g/mol
LogP9.36
Rot. Bonds25

About 3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate

3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate (PubChem CID 177475221) has the molecular formula C30H57NO3S and a molecular weight of 511.86 g/mol. Its IUPAC name is 3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate
PubChem CID177475221
Molecular FormulaC30H57NO3S
Molecular Weight511.86 g/mol
Exact Mass511.41
IUPAC Name3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate
SMILESCCCCCCC/C=C/[N+](/C=C/CCCCCCC)(/C=C/CCCCCCC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C30H57NO3S/c1-4-7-10-13-16-19-22-26-31(29-25-30-35(32,33)34,27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h22-24,26-28H,4-21,25,29-30H2,1-3H3/b26-22+,27-23+,28-24+
InChIKeyYVFRDBMMZQAIAE-IOIKHUMKSA-N
XLogP9.36
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.86
LogP ≤ 59.36
H-Bond Donors ≤ 50
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

tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium
CID 101285581
3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium
CID 101285587
azanium (Z)-nonadec-10-ene-1-sulfonate
CID 162350746
tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium
CID 101285563
2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate
CID 177428713
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
silver decane-1-sulfonate
CID 18615614
lithium hexane-1-sulfonate
CID 87141758
CID 21277428
CID 21277428
silver pentadecane-1-sulfonate
CID 102573896
cesium hexane-1-sulfonate
CID 141317548
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937

Frequently Asked Questions

What is the IUPAC name of 3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate (CID 177475221) is 3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate is CCCCCCC/C=C/[N+](/C=C/CCCCCCC)(/C=C/CCCCCCC)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate?
The InChIKey is YVFRDBMMZQAIAE-IOIKHUMKSA-N. The full InChI is InChI=1S/C30H57NO3S/c1-4-7-10-13-16-19-22-26-31(29-25-30-35(32,33)34,27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h22-24,26-28H,4-21,25,29-30H2,1-3H3/b26-22+,27-23+,28-24+.
What are the key properties of 3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate?
3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate has a molecular weight of 511.86 g/mol, XLogP of 9.36, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 177475221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).