(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium

C12H27N2O5S+ — CID 118041369

IUPAC(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium
SMILESCC(C)C(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)O
InChIInChI=1S/C12H26N2O5S/c1-10(2)12(16)13-6-5-7-14(3,4)8-11(15)9-20(17,18)19/h10-11,15H,5-9H2,1-4H3,(H-,13,16,17,18,19)/p+1
InChIKeyGHHGOFKQSRRDLO-UHFFFAOYSA-O
MW311.42 g/mol
LogP-0.53
Rot. Bonds9

About (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium

(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium (PubChem CID 118041369) has the molecular formula C12H27N2O5S+ and a molecular weight of 311.42 g/mol. Its IUPAC name is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium.

Molecular Properties

Compound Name(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium
PubChem CID118041369
Molecular FormulaC12H27N2O5S+
Molecular Weight311.42 g/mol
Exact Mass311.16
IUPAC Name(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium
SMILESCC(C)C(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)O
InChIInChI=1S/C12H26N2O5S/c1-10(2)12(16)13-6-5-7-14(3,4)8-11(15)9-20(17,18)19/h10-11,15H,5-9H2,1-4H3,(H-,13,16,17,18,19)/p+1
InChIKeyGHHGOFKQSRRDLO-UHFFFAOYSA-O
XLogP-0.53
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium?
The IUPAC name of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium (CID 118041369) is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium.
What is the SMILES notation for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium?
The canonical SMILES for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium is CC(C)C(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium?
The InChIKey is GHHGOFKQSRRDLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H26N2O5S/c1-10(2)12(16)13-6-5-7-14(3,4)8-11(15)9-20(17,18)19/h10-11,15H,5-9H2,1-4H3,(H-,13,16,17,18,19)/p+1.
What are the key properties of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium?
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium has a molecular weight of 311.42 g/mol, XLogP of -0.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2-methylpropanoylamino)propyl]azanium is sourced from PubChem (CID 118041369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).