2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine

C14H18BN4+ — CID 91049692

IUPAC2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine
SMILESCB1N(c2ccccn2)CCN1c1cccc[n+]1C
InChIInChI=1S/C14H18BN4/c1-15-18(13-7-3-5-9-16-13)11-12-19(15)14-8-4-6-10-17(14)2/h3-10H,11-12H2,1-2H3/q+1
InChIKeySQBFUBFHFHZLRE-UHFFFAOYSA-N
MW253.14 g/mol
LogP1.35
Rot. Bonds2

About 2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine

2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine (PubChem CID 91049692) has the molecular formula C14H18BN4+ and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine.

Molecular Properties

Compound Name2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine
PubChem CID91049692
Molecular FormulaC14H18BN4+
Molecular Weight253.14 g/mol
Exact Mass253.16
IUPAC Name2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine
SMILESCB1N(c2ccccn2)CCN1c1cccc[n+]1C
InChIInChI=1S/C14H18BN4/c1-15-18(13-7-3-5-9-16-13)11-12-19(15)14-8-4-6-10-17(14)2/h3-10H,11-12H2,1-2H3/q+1
InChIKeySQBFUBFHFHZLRE-UHFFFAOYSA-N
XLogP1.35
TPSA23.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-1-ium-1-yl-4-pyridin-2-ylpiperazine
CID 123973526
2-imidazol-1-yl-1-methylpyridin-1-ium
CID 19742632
1-pyridin-2-ylpiperazin-4-ium
CID 3992659
2-(3-pyridin-2-yl-2H-imidazol-1-yl)pyridine;hydrochloride
CID 173112837
1-propan-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3863720
4,4-dimethyl-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pentan-1-amine
CID 107473060
1-ethoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3774471
7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene
CID 91081737
(2S)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-amine
CID 22689446
3-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-amine
CID 80544367
(1R)-1-(4-ethylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol
CID 95104663
1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53351867

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine?
The IUPAC name of 2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine (CID 91049692) is 2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine.
What is the SMILES notation for 2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine?
The canonical SMILES for 2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine is CB1N(c2ccccn2)CCN1c1cccc[n+]1C.
What is the InChIKey of 2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine?
The InChIKey is SQBFUBFHFHZLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN4/c1-15-18(13-7-3-5-9-16-13)11-12-19(15)14-8-4-6-10-17(14)2/h3-10H,11-12H2,1-2H3/q+1.
What are the key properties of 2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine?
2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine has a molecular weight of 253.14 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine is sourced from PubChem (CID 91049692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).