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

C8H15BrN2 — CID 15935235

IUPAC1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium bromide
SMILESC[N+]1=C2CCCN2CCC1.[Br-]
InChIInChI=1S/C8H15N2.BrH/c1-9-5-3-7-10-6-2-4-8(9)10;/h2-7H2,1H3;1H/q+1;/p-1
InChIKeyQCTPPKHYSWRUGU-UHFFFAOYSA-M
MW219.13 g/mol
LogP-2.47
Rot. Bonds

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

1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium bromide (PubChem CID 15935235) has the molecular formula C8H15BrN2 and a molecular weight of 219.13 g/mol. Its IUPAC name is 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium bromide.

Molecular Properties

Compound Name1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium bromide
PubChem CID15935235
Molecular FormulaC8H15BrN2
Molecular Weight219.13 g/mol
Exact Mass218.04
IUPAC Name1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium bromide
SMILESC[N+]1=C2CCCN2CCC1.[Br-]
InChIInChI=1S/C8H15N2.BrH/c1-9-5-3-7-10-6-2-4-8(9)10;/h2-7H2,1H3;1H/q+1;/p-1
InChIKeyQCTPPKHYSWRUGU-UHFFFAOYSA-M
XLogP-2.47
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 5-2.47
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 bromide?
The IUPAC name of 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium bromide (CID 15935235) is 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium bromide.
What is the SMILES notation for 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium bromide?
The canonical SMILES for 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium bromide is C[N+]1=C2CCCN2CCC1.[Br-].
What is the InChIKey of 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium bromide?
The InChIKey is QCTPPKHYSWRUGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.BrH/c1-9-5-3-7-10-6-2-4-8(9)10;/h2-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium bromide?
1-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium bromide has a molecular weight of 219.13 g/mol, XLogP of -2.47, 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 bromide is sourced from PubChem (CID 15935235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).