3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide

C13H16BrNO — CID 90481797

IUPAC3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide
SMILESCc1cc2ccccc2c[n+]1CCCO.[Br-]
InChIInChI=1S/C13H16NO.BrH/c1-11-9-12-5-2-3-6-13(12)10-14(11)7-4-8-15;/h2-3,5-6,9-10,15H,4,7-8H2,1H3;1H/q+1;/p-1
InChIKeyMPRGWWFOIGOGED-UHFFFAOYSA-M
MW282.18 g/mol
LogP-1.18
Rot. Bonds3

About 3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide

3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide (PubChem CID 90481797) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide.

Molecular Properties

Compound Name3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide
PubChem CID90481797
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide
SMILESCc1cc2ccccc2c[n+]1CCCO.[Br-]
InChIInChI=1S/C13H16NO.BrH/c1-11-9-12-5-2-3-6-13(12)10-14(11)7-4-8-15;/h2-3,5-6,9-10,15H,4,7-8H2,1H3;1H/q+1;/p-1
InChIKeyMPRGWWFOIGOGED-UHFFFAOYSA-M
XLogP-1.18
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide?
The IUPAC name of 3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide (CID 90481797) is 3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide.
What is the SMILES notation for 3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide?
The canonical SMILES for 3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide is Cc1cc2ccccc2c[n+]1CCCO.[Br-].
What is the InChIKey of 3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide?
The InChIKey is MPRGWWFOIGOGED-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16NO.BrH/c1-11-9-12-5-2-3-6-13(12)10-14(11)7-4-8-15;/h2-3,5-6,9-10,15H,4,7-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide?
3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide has a molecular weight of 282.18 g/mol, XLogP of -1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide is sourced from PubChem (CID 90481797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).