dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium

C24H52NO3S+ — CID 59372791

IUPACdimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium
SMILESCCCCCCCCCCCCCCCCC(C)[N+](C)(C)CC(C)CS(=O)(=O)O
InChIInChI=1S/C24H51NO3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(3)25(4,5)21-23(2)22-29(26,27)28/h23-24H,6-22H2,1-5H3/p+1
InChIKeyUNIYBQBTGXYPCZ-UHFFFAOYSA-O
MW434.75 g/mol
LogP6.85
Rot. Bonds20

About dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium

dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium (PubChem CID 59372791) has the molecular formula C24H52NO3S+ and a molecular weight of 434.75 g/mol. Its IUPAC name is dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium.

Molecular Properties

Compound Namedimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium
PubChem CID59372791
Molecular FormulaC24H52NO3S+
Molecular Weight434.75 g/mol
Exact Mass434.37
IUPAC Namedimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium
SMILESCCCCCCCCCCCCCCCCC(C)[N+](C)(C)CC(C)CS(=O)(=O)O
InChIInChI=1S/C24H51NO3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(3)25(4,5)21-23(2)22-29(26,27)28/h23-24H,6-22H2,1-5H3/p+1
InChIKeyUNIYBQBTGXYPCZ-UHFFFAOYSA-O
XLogP6.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.75
LogP ≤ 56.85
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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Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium?
The IUPAC name of dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium (CID 59372791) is dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium.
What is the SMILES notation for dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium?
The canonical SMILES for dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium is CCCCCCCCCCCCCCCCC(C)[N+](C)(C)CC(C)CS(=O)(=O)O.
What is the InChIKey of dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium?
The InChIKey is UNIYBQBTGXYPCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H51NO3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(3)25(4,5)21-23(2)22-29(26,27)28/h23-24H,6-22H2,1-5H3/p+1.
What are the key properties of dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium?
dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium has a molecular weight of 434.75 g/mol, XLogP of 6.85, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-methyl-3-sulfopropyl)-octadecan-2-ylazanium is sourced from PubChem (CID 59372791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).