1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium

C8H15N2+ — CID 15935236

IUPAC1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium
SMILESC[N+]1=C2CCCN2CCC1
InChIInChI=1S/C8H15N2/c1-9-5-3-7-10-6-2-4-8(9)10/h2-7H2,1H3/q+1
InChIKeySEJALHMMZYNGRY-UHFFFAOYSA-N
MW139.22 g/mol
LogP0.53
Rot. Bonds

About 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium

1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium (PubChem CID 15935236) has the molecular formula C8H15N2+ and a molecular weight of 139.22 g/mol. Its IUPAC name is 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium.

Molecular Properties

Compound Name1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium
PubChem CID15935236
Molecular FormulaC8H15N2+
Molecular Weight139.22 g/mol
Exact Mass139.12
IUPAC Name1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium
SMILESC[N+]1=C2CCCN2CCC1
InChIInChI=1S/C8H15N2/c1-9-5-3-7-10-6-2-4-8(9)10/h2-7H2,1H3/q+1
InChIKeySEJALHMMZYNGRY-UHFFFAOYSA-N
XLogP0.53
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 50.53
H-Bond Donors ≤ 50
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-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium?
The IUPAC name of 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium (CID 15935236) is 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium.
What is the SMILES notation for 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium?
The canonical SMILES for 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium is C[N+]1=C2CCCN2CCC1.
What is the InChIKey of 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium?
The InChIKey is SEJALHMMZYNGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2/c1-9-5-3-7-10-6-2-4-8(9)10/h2-7H2,1H3/q+1.
What are the key properties of 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium?
1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium has a molecular weight of 139.22 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium is sourced from PubChem (CID 15935236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).