1-(3-methylbutyl)-3H-pyrrol-1-ium

C9H16N+ — CID 158658965

IUPAC1-(3-methylbutyl)-3H-pyrrol-1-ium
SMILESCC(C)CC[N+]1=CCC=C1
InChIInChI=1S/C9H16N/c1-9(2)5-8-10-6-3-4-7-10/h3,6-7,9H,4-5,8H2,1-2H3/q+1
InChIKeyCWBHETWNYNPUFG-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.03
Rot. Bonds3

About 1-(3-methylbutyl)-3H-pyrrol-1-ium

1-(3-methylbutyl)-3H-pyrrol-1-ium (PubChem CID 158658965) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1-(3-methylbutyl)-3H-pyrrol-1-ium
PubChem CID158658965
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Name1-(3-methylbutyl)-3H-pyrrol-1-ium
SMILESCC(C)CC[N+]1=CCC=C1
InChIInChI=1S/C9H16N/c1-9(2)5-8-10-6-3-4-7-10/h3,6-7,9H,4-5,8H2,1-2H3/q+1
InChIKeyCWBHETWNYNPUFG-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3H-pyrrol-1-ium?
The IUPAC name of 1-(3-methylbutyl)-3H-pyrrol-1-ium (CID 158658965) is 1-(3-methylbutyl)-3H-pyrrol-1-ium.
What is the SMILES notation for 1-(3-methylbutyl)-3H-pyrrol-1-ium?
The canonical SMILES for 1-(3-methylbutyl)-3H-pyrrol-1-ium is CC(C)CC[N+]1=CCC=C1.
What is the InChIKey of 1-(3-methylbutyl)-3H-pyrrol-1-ium?
The InChIKey is CWBHETWNYNPUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-9(2)5-8-10-6-3-4-7-10/h3,6-7,9H,4-5,8H2,1-2H3/q+1.
What are the key properties of 1-(3-methylbutyl)-3H-pyrrol-1-ium?
1-(3-methylbutyl)-3H-pyrrol-1-ium has a molecular weight of 138.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3H-pyrrol-1-ium is sourced from PubChem (CID 158658965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).