5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine

C11H24N5+3 — CID 21340673

IUPAC5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine
SMILESC[N+]12CC[N+](C3CN=C(N)[NH2+]C3)(CC1)CC2
InChIInChI=1S/C11H23N5/c1-15-2-5-16(6-3-15,7-4-15)10-8-13-11(12)14-9-10/h10H,2-9H2,1H3,(H3,12,13,14)/q+2/p+1
InChIKeyDFQTXTDZFWSUDV-UHFFFAOYSA-O
MW226.35 g/mol
LogP-2.46
Rot. Bonds1

About 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine

5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine (PubChem CID 21340673) has the molecular formula C11H24N5+3 and a molecular weight of 226.35 g/mol. Its IUPAC name is 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine.

Molecular Properties

Compound Name5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine
PubChem CID21340673
Molecular FormulaC11H24N5+3
Molecular Weight226.35 g/mol
Exact Mass226.20
IUPAC Name5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine
SMILESC[N+]12CC[N+](C3CN=C(N)[NH2+]C3)(CC1)CC2
InChIInChI=1S/C11H23N5/c1-15-2-5-16(6-3-15,7-4-15)10-8-13-11(12)14-9-10/h10H,2-9H2,1H3,(H3,12,13,14)/q+2/p+1
InChIKeyDFQTXTDZFWSUDV-UHFFFAOYSA-O
XLogP-2.46
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 5-2.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 109376763
CID 109376763
CID 109378517
CID 109378517
CID 109378518
CID 109378518
CID 109473310
CID 109473310
CID 109473311
CID 109473311
CID 109473312
CID 109473312
CID 109473313
CID 109473313
CID 21340606
CID 21340606
CID 21340616
CID 21340616
CID 21340618
CID 21340618
CID 21340638
CID 21340638
CID 21340659
CID 21340659

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine?
The IUPAC name of 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine (CID 21340673) is 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine.
What is the SMILES notation for 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine?
The canonical SMILES for 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine is C[N+]12CC[N+](C3CN=C(N)[NH2+]C3)(CC1)CC2.
What is the InChIKey of 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine?
The InChIKey is DFQTXTDZFWSUDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H23N5/c1-15-2-5-16(6-3-15,7-4-15)10-8-13-11(12)14-9-10/h10H,2-9H2,1H3,(H3,12,13,14)/q+2/p+1.
What are the key properties of 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine?
5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine has a molecular weight of 226.35 g/mol, XLogP of -2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine is sourced from PubChem (CID 21340673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).