(2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium

C6H12N+ — CID 7003736

IUPAC(2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium
SMILESC[C@@H]1C=C[C@H](C)[NH2+]1
InChIInChI=1S/C6H11N/c1-5-3-4-6(2)7-5/h3-7H,1-2H3/p+1/t5-,6+
InChIKeyTXQDHQBSNAJSHQ-OLQVQODUSA-O
MW98.17 g/mol
LogP-0.10
Rot. Bonds

About (2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium

(2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium (PubChem CID 7003736) has the molecular formula C6H12N+ and a molecular weight of 98.17 g/mol. Its IUPAC name is (2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium.

Molecular Properties

Compound Name(2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium
PubChem CID7003736
Molecular FormulaC6H12N+
Molecular Weight98.17 g/mol
Exact Mass98.10
IUPAC Name(2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium
SMILESC[C@@H]1C=C[C@H](C)[NH2+]1
InChIInChI=1S/C6H11N/c1-5-3-4-6(2)7-5/h3-7H,1-2H3/p+1/t5-,6+
InChIKeyTXQDHQBSNAJSHQ-OLQVQODUSA-O
XLogP-0.10
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.17
LogP ≤ 5-0.10
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
9-Azabicyclo(4.2.1)nona-2,4,7-triene
CID 138832
7-Azanorbornadiene
CID 138921
(2R,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrole
CID 7003739
2-Allyl-3-pyrroline
CID 14958845
N-methylcyclopent-3-en-1-amine hydrochloride
CID 139291077
2-(fluoromethyl)-2,5-dihydro-1H-pyrrolehydrochloride
CID 155821458
rac-(2R,6R)-2-allyl-6-methyl-1,2,3,6-tetrahydropyridine
CID 3600922
(2S,6S)-6-Methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
CID 7258814
Pyridine, 1,2,5,6-tetrahydro-2-methyl-
CID 5231252
(2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrole
CID 7003737

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium?
The IUPAC name of (2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium (CID 7003736) is (2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium.
What is the SMILES notation for (2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium?
The canonical SMILES for (2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium is C[C@@H]1C=C[C@H](C)[NH2+]1.
What is the InChIKey of (2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium?
The InChIKey is TXQDHQBSNAJSHQ-OLQVQODUSA-O. The full InChI is InChI=1S/C6H11N/c1-5-3-4-6(2)7-5/h3-7H,1-2H3/p+1/t5-,6+.
What are the key properties of (2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium?
(2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium has a molecular weight of 98.17 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-ium is sourced from PubChem (CID 7003736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).