12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium

C31H68N2O3S+2 — CID 15497410

IUPAC12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C31H67N2O3S/c1-6-7-8-9-10-11-14-17-20-23-27-32(2,3)28-24-21-18-15-12-13-16-19-22-25-29-33(4,5)30-26-31-37(34,35)36/h6-31H2,1-5H3/q+1/p+1
InChIKeyJSQSPHCRAVDZHC-UHFFFAOYSA-O
MW548.96 g/mol
LogP8.24
Rot. Bonds28

About 12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium

12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium (PubChem CID 15497410) has the molecular formula C31H68N2O3S+2 and a molecular weight of 548.96 g/mol. Its IUPAC name is 12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
PubChem CID15497410
Molecular FormulaC31H68N2O3S+2
Molecular Weight548.96 g/mol
Exact Mass548.49
IUPAC Name12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C31H67N2O3S/c1-6-7-8-9-10-11-14-17-20-23-27-32(2,3)28-24-21-18-15-12-13-16-19-22-25-29-33(4,5)30-26-31-37(34,35)36/h6-31H2,1-5H3/q+1/p+1
InChIKeyJSQSPHCRAVDZHC-UHFFFAOYSA-O
XLogP8.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.96
LogP ≤ 58.24
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

8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734
dimethyl(dioctadecyl)azanium;methanesulfonic acid
CID 18186056
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium
CID 134165235
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
CID 88530452
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
decane-1-sulfonic acid
CID 157391186

Frequently Asked Questions

What is the IUPAC name of 12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium?
The IUPAC name of 12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium (CID 15497410) is 12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium.
What is the SMILES notation for 12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium?
The canonical SMILES for 12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of 12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium?
The InChIKey is JSQSPHCRAVDZHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H67N2O3S/c1-6-7-8-9-10-11-14-17-20-23-27-32(2,3)28-24-21-18-15-12-13-16-19-22-25-29-33(4,5)30-26-31-37(34,35)36/h6-31H2,1-5H3/q+1/p+1.
What are the key properties of 12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium?
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium has a molecular weight of 548.96 g/mol, XLogP of 8.24, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium is sourced from PubChem (CID 15497410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).