2,3-dihydroxypropyl(trimethyl)azanium iodide

C6H16INO2 — CID 18705929

IUPAC2,3-dihydroxypropyl(trimethyl)azanium iodide
SMILESC[N+](C)(C)CC(O)CO.[I-]
InChIInChI=1S/C6H16NO2.HI/c1-7(2,3)4-6(9)5-8;/h6,8-9H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyBCTIMVIWTCXYFB-UHFFFAOYSA-M
MW261.10 g/mol
LogP-3.95
Rot. Bonds3

About 2,3-dihydroxypropyl(trimethyl)azanium iodide

2,3-dihydroxypropyl(trimethyl)azanium iodide (PubChem CID 18705929) has the molecular formula C6H16INO2 and a molecular weight of 261.10 g/mol. Its IUPAC name is 2,3-dihydroxypropyl(trimethyl)azanium iodide.

Molecular Properties

Compound Name2,3-dihydroxypropyl(trimethyl)azanium iodide
PubChem CID18705929
Molecular FormulaC6H16INO2
Molecular Weight261.10 g/mol
Exact Mass261.02
IUPAC Name2,3-dihydroxypropyl(trimethyl)azanium iodide
SMILESC[N+](C)(C)CC(O)CO.[I-]
InChIInChI=1S/C6H16NO2.HI/c1-7(2,3)4-6(9)5-8;/h6,8-9H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyBCTIMVIWTCXYFB-UHFFFAOYSA-M
XLogP-3.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 5-3.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl(trimethyl)azanium iodide?
The IUPAC name of 2,3-dihydroxypropyl(trimethyl)azanium iodide (CID 18705929) is 2,3-dihydroxypropyl(trimethyl)azanium iodide.
What is the SMILES notation for 2,3-dihydroxypropyl(trimethyl)azanium iodide?
The canonical SMILES for 2,3-dihydroxypropyl(trimethyl)azanium iodide is C[N+](C)(C)CC(O)CO.[I-].
What is the InChIKey of 2,3-dihydroxypropyl(trimethyl)azanium iodide?
The InChIKey is BCTIMVIWTCXYFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO2.HI/c1-7(2,3)4-6(9)5-8;/h6,8-9H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2,3-dihydroxypropyl(trimethyl)azanium iodide?
2,3-dihydroxypropyl(trimethyl)azanium iodide has a molecular weight of 261.10 g/mol, XLogP of -3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl(trimethyl)azanium iodide is sourced from PubChem (CID 18705929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).