1-butyl-2-methyl-3H-pyrrol-1-ium

C9H16N+ — CID 158214551

IUPAC1-butyl-2-methyl-3H-pyrrol-1-ium
SMILESCCCC[N+]1=C(C)CC=C1
InChIInChI=1S/C9H16N/c1-3-4-7-10-8-5-6-9(10)2/h5,8H,3-4,6-7H2,1-2H3/q+1
InChIKeyJXOJQEPQGBRCRC-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.18
Rot. Bonds3

About 1-butyl-2-methyl-3H-pyrrol-1-ium

1-butyl-2-methyl-3H-pyrrol-1-ium (PubChem CID 158214551) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is 1-butyl-2-methyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1-butyl-2-methyl-3H-pyrrol-1-ium
PubChem CID158214551
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Name1-butyl-2-methyl-3H-pyrrol-1-ium
SMILESCCCC[N+]1=C(C)CC=C1
InChIInChI=1S/C9H16N/c1-3-4-7-10-8-5-6-9(10)2/h5,8H,3-4,6-7H2,1-2H3/q+1
InChIKeyJXOJQEPQGBRCRC-UHFFFAOYSA-N
XLogP2.18
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-propan-2-yl-2,4-dihydropyridin-3-imine
CID 57239418
1-ethyl-N-propan-2-yl-2,4-dihydropyridin-3-imine
CID 57244631
1,2-dimethyl-3H-pyrrol-1-ium
CID 57527672
2-methyl-1-propan-2-yl-3H-pyrrol-1-ium
CID 58112963
1,2-diethyl-3H-pyrrol-1-ium
CID 59099688
(E)-3-ethenylimino-N,N-dimethylpent-1-en-1-amine
CID 88939004
2-methyl-3H-pyrrole;propane
CID 90743040
ethane;2-methyl-3H-pyrrole
CID 91120643
2-methyl-3H-pyrrole;tritiomethane
CID 91228437
ethane;2-methyl-3H-pyrrole
CID 91496644
N,N,2-trimethyl-5-(propan-2-ylideneamino)pent-4-en-1-amine
CID 123324348
1,2-Dimethyl-1-azoniacyclonona-1,4,5,8-tetraene
CID 123788623

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3H-pyrrol-1-ium?
The IUPAC name of 1-butyl-2-methyl-3H-pyrrol-1-ium (CID 158214551) is 1-butyl-2-methyl-3H-pyrrol-1-ium.
What is the SMILES notation for 1-butyl-2-methyl-3H-pyrrol-1-ium?
The canonical SMILES for 1-butyl-2-methyl-3H-pyrrol-1-ium is CCCC[N+]1=C(C)CC=C1.
What is the InChIKey of 1-butyl-2-methyl-3H-pyrrol-1-ium?
The InChIKey is JXOJQEPQGBRCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-3-4-7-10-8-5-6-9(10)2/h5,8H,3-4,6-7H2,1-2H3/q+1.
What are the key properties of 1-butyl-2-methyl-3H-pyrrol-1-ium?
1-butyl-2-methyl-3H-pyrrol-1-ium has a molecular weight of 138.23 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3H-pyrrol-1-ium is sourced from PubChem (CID 158214551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).