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

C23H24BrN2O+ — CID 5351739

IUPAC1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide
SMILESCc1cc2ccccc2c[n+]1CC(O)C[n+]1cc2ccccc2cc1C.[Br-]
InChIInChI=1S/C23H24N2O.BrH/c1-17-11-19-7-3-5-9-21(19)13-24(17)15-23(26)16-25-14-22-10-6-4-8-20(22)12-18(25)2;/h3-14,23,26H,15-16H2,1-2H3;1H/q+2;/p-1
InChIKeyHDWJFOKPYBZWLD-UHFFFAOYSA-M
MW424.36 g/mol
LogP0.25
Rot. Bonds4

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

1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide (PubChem CID 5351739) has the molecular formula C23H24BrN2O+ and a molecular weight of 424.36 g/mol. Its IUPAC name is 1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide.

Molecular Properties

Compound Name1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide
PubChem CID5351739
Molecular FormulaC23H24BrN2O+
Molecular Weight424.36 g/mol
Exact Mass423.11
IUPAC Name1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide
SMILESCc1cc2ccccc2c[n+]1CC(O)C[n+]1cc2ccccc2cc1C.[Br-]
InChIInChI=1S/C23H24N2O.BrH/c1-17-11-19-7-3-5-9-21(19)13-24(17)15-23(26)16-25-14-22-10-6-4-8-20(22)12-18(25)2;/h3-14,23,26H,15-16H2,1-2H3;1H/q+2;/p-1
InChIKeyHDWJFOKPYBZWLD-UHFFFAOYSA-M
XLogP0.25
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 50.25
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 1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide?
The IUPAC name of 1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide (CID 5351739) is 1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide.
What is the SMILES notation for 1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide?
The canonical SMILES for 1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide is Cc1cc2ccccc2c[n+]1CC(O)C[n+]1cc2ccccc2cc1C.[Br-].
What is the InChIKey of 1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide?
The InChIKey is HDWJFOKPYBZWLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N2O.BrH/c1-17-11-19-7-3-5-9-21(19)13-24(17)15-23(26)16-25-14-22-10-6-4-8-20(22)12-18(25)2;/h3-14,23,26H,15-16H2,1-2H3;1H/q+2;/p-1.
What are the key properties of 1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide?
1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide has a molecular weight of 424.36 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide is sourced from PubChem (CID 5351739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).