3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate

C16H34N2O5S — CID 163360628

IUPAC3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C16H34N2O5S/c1-4-5-6-7-8-10-16(20)17-11-9-12-18(2,3)13-15(19)14-24(21,22)23/h15,19H,4-14H2,1-3H3,(H-,17,20,21,22,23)
InChIKeyMYADDAKSNMNYJM-UHFFFAOYSA-N
MW366.52 g/mol
LogP0.84
Rot. Bonds14

About 3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate

3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 163360628) has the molecular formula C16H34N2O5S and a molecular weight of 366.52 g/mol. Its IUPAC name is 3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID163360628
Molecular FormulaC16H34N2O5S
Molecular Weight366.52 g/mol
Exact Mass366.22
IUPAC Name3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C16H34N2O5S/c1-4-5-6-7-8-10-16(20)17-11-9-12-18(2,3)13-15(19)14-24(21,22)23/h15,19H,4-14H2,1-3H3,(H-,17,20,21,22,23)
InChIKeyMYADDAKSNMNYJM-UHFFFAOYSA-N
XLogP0.84
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate (CID 163360628) is 3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate is CCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is MYADDAKSNMNYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O5S/c1-4-5-6-7-8-10-16(20)17-11-9-12-18(2,3)13-15(19)14-24(21,22)23/h15,19H,4-14H2,1-3H3,(H-,17,20,21,22,23).
What are the key properties of 3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 366.52 g/mol, XLogP of 0.84, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(octanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 163360628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).