3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide

C12H15BrN2O2 — CID 3040359

IUPAC3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide
SMILESOCC(O)CNc1cc[n+]2ccccc2c1.[Br-]
InChIInChI=1S/C12H14N2O2.BrH/c15-9-12(16)8-13-10-4-6-14-5-2-1-3-11(14)7-10;/h1-7,12,15-16H,8-9H2;1H
InChIKeyVEHSOLQIEXTWNE-UHFFFAOYSA-N
MW299.17 g/mol
LogP-2.81
Rot. Bonds4

About 3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide

3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide (PubChem CID 3040359) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide.

Molecular Properties

Compound Name3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide
PubChem CID3040359
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide
SMILESOCC(O)CNc1cc[n+]2ccccc2c1.[Br-]
InChIInChI=1S/C12H14N2O2.BrH/c15-9-12(16)8-13-10-4-6-14-5-2-1-3-11(14)7-10;/h1-7,12,15-16H,8-9H2;1H
InChIKeyVEHSOLQIEXTWNE-UHFFFAOYSA-N
XLogP-2.81
TPSA56.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 5-2.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide?
The IUPAC name of 3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide (CID 3040359) is 3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide.
What is the SMILES notation for 3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide?
The canonical SMILES for 3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide is OCC(O)CNc1cc[n+]2ccccc2c1.[Br-].
What is the InChIKey of 3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide?
The InChIKey is VEHSOLQIEXTWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.BrH/c15-9-12(16)8-13-10-4-6-14-5-2-1-3-11(14)7-10;/h1-7,12,15-16H,8-9H2;1H.
What are the key properties of 3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide?
3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide has a molecular weight of 299.17 g/mol, XLogP of -2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(quinolizin-5-ium-2-ylamino)propane-1,2-diol bromide is sourced from PubChem (CID 3040359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).