(2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide

C13H16BrNO2 — CID 46223673

IUPAC(2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide
SMILESCc1cc[n+](C[C@@H](O)CO)c2ccccc12.[Br-]
InChIInChI=1S/C13H16NO2.BrH/c1-10-6-7-14(8-11(16)9-15)13-5-3-2-4-12(10)13;/h2-7,11,15-16H,8-9H2,1H3;1H/q+1;/p-1/t11-;/m1./s1
InChIKeyXKNBMWSVFVZYHR-RFVHGSKJSA-M
MW298.18 g/mol
LogP-2.21
Rot. Bonds3

About (2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide

(2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide (PubChem CID 46223673) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide.

Molecular Properties

Compound Name(2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide
PubChem CID46223673
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide
SMILESCc1cc[n+](C[C@@H](O)CO)c2ccccc12.[Br-]
InChIInChI=1S/C13H16NO2.BrH/c1-10-6-7-14(8-11(16)9-15)13-5-3-2-4-12(10)13;/h2-7,11,15-16H,8-9H2,1H3;1H/q+1;/p-1/t11-;/m1./s1
InChIKeyXKNBMWSVFVZYHR-RFVHGSKJSA-M
XLogP-2.21
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 5-2.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate
CID 45148569
1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol
CID 12991984
4-methyl-1-[6-(4-methylquinolin-1-ium-1-yl)hexyl]quinolin-1-ium dibromide
CID 51063224
2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide
CID 126572963
4-methyl-1-[4-(4-methylquinolin-1-ium-1-yl)butyl]quinolin-1-ium
CID 3093348
2-(4-methylquinolin-1-ium-1-yl)acetic acid
CID 20566432
2-(4-methylquinolin-1-ium-1-yl)acetamide
CID 3277124
3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid
CID 118032991
3-(4-methylquinolin-1-ium-1-yl)propan-1-amine
CID 59274376
4-methyl-1-pentylquinolin-1-ium
CID 86110329
6-(4-methylquinolin-1-ium-1-yl)hexanoic acid iodide
CID 67262652
1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958172

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide?
The IUPAC name of (2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide (CID 46223673) is (2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide.
What is the SMILES notation for (2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide?
The canonical SMILES for (2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide is Cc1cc[n+](C[C@@H](O)CO)c2ccccc12.[Br-].
What is the InChIKey of (2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide?
The InChIKey is XKNBMWSVFVZYHR-RFVHGSKJSA-M. The full InChI is InChI=1S/C13H16NO2.BrH/c1-10-6-7-14(8-11(16)9-15)13-5-3-2-4-12(10)13;/h2-7,11,15-16H,8-9H2,1H3;1H/q+1;/p-1/t11-;/m1./s1.
What are the key properties of (2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide?
(2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide has a molecular weight of 298.18 g/mol, XLogP of -2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide is sourced from PubChem (CID 46223673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).