12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium

C24H54N2O6S2+2 — CID 10649858

IUPAC12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
SMILESC[N+](C)(CCCCCCCCCCCC[N+](C)(C)CCCCS(=O)(=O)O)CCCCS(=O)(=O)O
InChIInChI=1S/C24H52N2O6S2/c1-25(2,21-15-17-23-33(27,28)29)19-13-11-9-7-5-6-8-10-12-14-20-26(3,4)22-16-18-24-34(30,31)32/h5-24H2,1-4H3/p+2
InChIKeyQYXSXGSSRBRWPZ-UHFFFAOYSA-P
MW530.84 g/mol
LogP4.38
Rot. Bonds23

About 12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium

12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium (PubChem CID 10649858) has the molecular formula C24H54N2O6S2+2 and a molecular weight of 530.84 g/mol. Its IUPAC name is 12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium.

Molecular Properties

Compound Name12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
PubChem CID10649858
Molecular FormulaC24H54N2O6S2+2
Molecular Weight530.84 g/mol
Exact Mass530.34
IUPAC Name12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
SMILESC[N+](C)(CCCCCCCCCCCC[N+](C)(C)CCCCS(=O)(=O)O)CCCCS(=O)(=O)O
InChIInChI=1S/C24H52N2O6S2/c1-25(2,21-15-17-23-33(27,28)29)19-13-11-9-7-5-6-8-10-12-14-20-26(3,4)22-16-18-24-34(30,31)32/h5-24H2,1-4H3/p+2
InChIKeyQYXSXGSSRBRWPZ-UHFFFAOYSA-P
XLogP4.38
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.84
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium
CID 134165235
octane-1,8-disulfonic acid
CID 18172926
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
4-[[hydroxy(iodo)methyl]amino]butyl-dimethyl-(4-sulfobutyl)azanium
CID 152866138
dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
CID 118143331
ethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
CID 22486480
2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium
CID 146383483
dimethyl-(3-sulfopropyl)-(3-trimethylsilylpropyl)azanium
CID 160815943
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452

Frequently Asked Questions

What is the IUPAC name of 12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium?
The IUPAC name of 12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium (CID 10649858) is 12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium.
What is the SMILES notation for 12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium?
The canonical SMILES for 12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium is C[N+](C)(CCCCCCCCCCCC[N+](C)(C)CCCCS(=O)(=O)O)CCCCS(=O)(=O)O.
What is the InChIKey of 12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium?
The InChIKey is QYXSXGSSRBRWPZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H52N2O6S2/c1-25(2,21-15-17-23-33(27,28)29)19-13-11-9-7-5-6-8-10-12-14-20-26(3,4)22-16-18-24-34(30,31)32/h5-24H2,1-4H3/p+2.
What are the key properties of 12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium?
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium has a molecular weight of 530.84 g/mol, XLogP of 4.38, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium is sourced from PubChem (CID 10649858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).