3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium

C9H22NO3+ — CID 20571226

IUPAC3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium
SMILESCCC(O)(O)C(C)[N+](C)(C)CCO
InChIInChI=1S/C9H22NO3/c1-5-9(12,13)8(2)10(3,4)6-7-11/h8,11-13H,5-7H2,1-4H3/q+1
InChIKeyWNBZSJYOIKLBBM-UHFFFAOYSA-N
MW192.28 g/mol
LogP-0.47
Rot. Bonds5

About 3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium

3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 20571226) has the molecular formula C9H22NO3+ and a molecular weight of 192.28 g/mol. Its IUPAC name is 3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium
PubChem CID20571226
Molecular FormulaC9H22NO3+
Molecular Weight192.28 g/mol
Exact Mass192.16
IUPAC Name3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium
SMILESCCC(O)(O)C(C)[N+](C)(C)CCO
InChIInChI=1S/C9H22NO3/c1-5-9(12,13)8(2)10(3,4)6-7-11/h8,11-13H,5-7H2,1-4H3/q+1
InChIKeyWNBZSJYOIKLBBM-UHFFFAOYSA-N
XLogP-0.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of 3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium (CID 20571226) is 3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for 3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for 3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium is CCC(O)(O)C(C)[N+](C)(C)CCO.
What is the InChIKey of 3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is WNBZSJYOIKLBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NO3/c1-5-9(12,13)8(2)10(3,4)6-7-11/h8,11-13H,5-7H2,1-4H3/q+1.
What are the key properties of 3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium?
3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 192.28 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxypentan-2-yl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 20571226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).