dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium

C17H38NO3S+ — CID 19594164

IUPACdodecyl-dimethyl-(1-sulfopropan-2-yl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)C(C)CS(=O)(=O)O
InChIInChI=1S/C17H37NO3S/c1-5-6-7-8-9-10-11-12-13-14-15-18(3,4)17(2)16-22(19,20)21/h17H,5-16H2,1-4H3/p+1
InChIKeyQKWBMPVQUBNBFC-UHFFFAOYSA-O
MW336.56 g/mol
LogP4.26
Rot. Bonds14

About dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium

dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium (PubChem CID 19594164) has the molecular formula C17H38NO3S+ and a molecular weight of 336.56 g/mol. Its IUPAC name is dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-(1-sulfopropan-2-yl)azanium
PubChem CID19594164
Molecular FormulaC17H38NO3S+
Molecular Weight336.56 g/mol
Exact Mass336.26
IUPAC Namedodecyl-dimethyl-(1-sulfopropan-2-yl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)C(C)CS(=O)(=O)O
InChIInChI=1S/C17H37NO3S/c1-5-6-7-8-9-10-11-12-13-14-15-18(3,4)17(2)16-22(19,20)21/h17H,5-16H2,1-4H3/p+1
InChIKeyQKWBMPVQUBNBFC-UHFFFAOYSA-O
XLogP4.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 54.26
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

decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium
CID 91278140
decyl-dimethyl-pentadecan-2-ylazanium
CID 88599864
decan-2-yl-dimethyl-pentadecylazanium
CID 87697488
heptadecan-2-yl-hexadecyl-dimethylazanium
CID 175181629
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate
CID 21393072
dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride
CID 88632022
ethanesulfonic acid;tetrahexylazanium
CID 87092635
dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium
CID 59372791
1,2-dihydroxypropyl-dodecyl-dimethylazanium
CID 170558264
hexadecan-2-yl-hexadecyl-dimethylazanium chloride
CID 141338407
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium?
The IUPAC name of dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium (CID 19594164) is dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium.
What is the SMILES notation for dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium?
The canonical SMILES for dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium is CCCCCCCCCCCC[N+](C)(C)C(C)CS(=O)(=O)O.
What is the InChIKey of dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium?
The InChIKey is QKWBMPVQUBNBFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H37NO3S/c1-5-6-7-8-9-10-11-12-13-14-15-18(3,4)17(2)16-22(19,20)21/h17H,5-16H2,1-4H3/p+1.
What are the key properties of dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium?
dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium has a molecular weight of 336.56 g/mol, XLogP of 4.26, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium is sourced from PubChem (CID 19594164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).