decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium

C29H64N2O3S+2 — CID 91278140

IUPACdecyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)C(CCS(=O)(=O)O)[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C29H63N2O3S/c1-7-9-11-13-15-17-18-20-22-24-27-31(5,6)29(25-28-35(32,33)34)30(3,4)26-23-21-19-16-14-12-10-8-2/h29H,7-28H2,1-6H3/q+1/p+1
InChIKeyFMYNPNFRGOYSCX-UHFFFAOYSA-O
MW520.91 g/mol
LogP7.80
Rot. Bonds25

About decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium

decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium (PubChem CID 91278140) has the molecular formula C29H64N2O3S+2 and a molecular weight of 520.91 g/mol. Its IUPAC name is decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium.

Molecular Properties

Compound Namedecyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium
PubChem CID91278140
Molecular FormulaC29H64N2O3S+2
Molecular Weight520.91 g/mol
Exact Mass520.46
IUPAC Namedecyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)C(CCS(=O)(=O)O)[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C29H63N2O3S/c1-7-9-11-13-15-17-18-20-22-24-27-31(5,6)29(25-28-35(32,33)34)30(3,4)26-23-21-19-16-14-12-10-8-2/h29H,7-28H2,1-6H3/q+1/p+1
InChIKeyFMYNPNFRGOYSCX-UHFFFAOYSA-O
XLogP7.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.91
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium
CID 19594164
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
tri(nonyl)-(2-sulfoethyl)azanium
CID 101285374
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
2-sulfoethyl-tri(tetracosyl)azanium
CID 101285404
dimethyl-[1-(methylamino)undecyl]-(3-sulfopropyl)azanium
CID 135241233
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
ethanesulfonic acid;tetrahexylazanium
CID 87092635
decane-1-sulfonic acid
CID 157391186
dodecyl-diethyl-(4-sulfobutyl)azanium
CID 57238263

Frequently Asked Questions

What is the IUPAC name of decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium?
The IUPAC name of decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium (CID 91278140) is decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium.
What is the SMILES notation for decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium?
The canonical SMILES for decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)C(CCS(=O)(=O)O)[N+](C)(C)CCCCCCCCCC.
What is the InChIKey of decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium?
The InChIKey is FMYNPNFRGOYSCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H63N2O3S/c1-7-9-11-13-15-17-18-20-22-24-27-31(5,6)29(25-28-35(32,33)34)30(3,4)26-23-21-19-16-14-12-10-8-2/h29H,7-28H2,1-6H3/q+1/p+1.
What are the key properties of decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium?
decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium has a molecular weight of 520.91 g/mol, XLogP of 7.80, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium is sourced from PubChem (CID 91278140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).