1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium

C7H14N+ — CID 20756098

IUPAC1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium
SMILESCC1C=CC(C)[NH+]1C
InChIInChI=1S/C7H13N/c1-6-4-5-7(2)8(6)3/h4-7H,1-3H3/p+1
InChIKeyGTAFDBOJNGTOIF-UHFFFAOYSA-O
MW112.20 g/mol
LogP-0.15
Rot. Bonds

About 1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium

1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium (PubChem CID 20756098) has the molecular formula C7H14N+ and a molecular weight of 112.20 g/mol. Its IUPAC name is 1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium.

Molecular Properties

Compound Name1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium
PubChem CID20756098
Molecular FormulaC7H14N+
Molecular Weight112.20 g/mol
Exact Mass112.11
IUPAC Name1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium
SMILESCC1C=CC(C)[NH+]1C
InChIInChI=1S/C7H13N/c1-6-4-5-7(2)8(6)3/h4-7H,1-3H3/p+1
InChIKeyGTAFDBOJNGTOIF-UHFFFAOYSA-O
XLogP-0.15
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-3-pyrroline
CID 101066
2,4,6-Cycloheptatriene-1-ethylamine
CID 58094
7-Azanorbornadiene
CID 138921
(2R,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrole
CID 7003739
2-Allyl-3-pyrroline
CID 14958845
2-(fluoromethyl)-2,5-dihydro-1H-pyrrolehydrochloride
CID 155821458
Pyridine, 1,2,5,6-tetrahydro-2-methyl-
CID 5231252
(2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrole
CID 7003737
N-ethylbut-3-en-2-amine
CID 18545678
2-Methyl-1,2,3,6-tetrahydro-pyridine
CID 20216100
2-methyl-2,5-dihydro-1H-pyrrole
CID 21492268
8-Aza-bicyclo[3.2.1]octa-3,6-diene
CID 68985712

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium?
The IUPAC name of 1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium (CID 20756098) is 1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium.
What is the SMILES notation for 1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium?
The canonical SMILES for 1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium is CC1C=CC(C)[NH+]1C.
What is the InChIKey of 1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium?
The InChIKey is GTAFDBOJNGTOIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13N/c1-6-4-5-7(2)8(6)3/h4-7H,1-3H3/p+1.
What are the key properties of 1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium?
1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium has a molecular weight of 112.20 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethyl-2,5-dihydro-1H-pyrrol-1-ium is sourced from PubChem (CID 20756098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).