2-methyl-1-propan-2-yl-3H-pyrrol-1-ium

C8H14N+ — CID 58112963

IUPAC2-methyl-1-propan-2-yl-3H-pyrrol-1-ium
SMILESCC1=[N+](C(C)C)C=CC1
InChIInChI=1S/C8H14N/c1-7(2)9-6-4-5-8(9)3/h4,6-7H,5H2,1-3H3/q+1
InChIKeyLXBPWXBFLNDPRA-UHFFFAOYSA-N
MW124.21 g/mol
LogP1.79
Rot. Bonds1

About 2-methyl-1-propan-2-yl-3H-pyrrol-1-ium

2-methyl-1-propan-2-yl-3H-pyrrol-1-ium (PubChem CID 58112963) has the molecular formula C8H14N+ and a molecular weight of 124.21 g/mol. Its IUPAC name is 2-methyl-1-propan-2-yl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name2-methyl-1-propan-2-yl-3H-pyrrol-1-ium
PubChem CID58112963
Molecular FormulaC8H14N+
Molecular Weight124.21 g/mol
Exact Mass124.11
IUPAC Name2-methyl-1-propan-2-yl-3H-pyrrol-1-ium
SMILESCC1=[N+](C(C)C)C=CC1
InChIInChI=1S/C8H14N/c1-7(2)9-6-4-5-8(9)3/h4,6-7H,5H2,1-3H3/q+1
InChIKeyLXBPWXBFLNDPRA-UHFFFAOYSA-N
XLogP1.79
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 51.79
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 2-methyl-1-propan-2-yl-3H-pyrrol-1-ium?
The IUPAC name of 2-methyl-1-propan-2-yl-3H-pyrrol-1-ium (CID 58112963) is 2-methyl-1-propan-2-yl-3H-pyrrol-1-ium.
What is the SMILES notation for 2-methyl-1-propan-2-yl-3H-pyrrol-1-ium?
The canonical SMILES for 2-methyl-1-propan-2-yl-3H-pyrrol-1-ium is CC1=[N+](C(C)C)C=CC1.
What is the InChIKey of 2-methyl-1-propan-2-yl-3H-pyrrol-1-ium?
The InChIKey is LXBPWXBFLNDPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N/c1-7(2)9-6-4-5-8(9)3/h4,6-7H,5H2,1-3H3/q+1.
What are the key properties of 2-methyl-1-propan-2-yl-3H-pyrrol-1-ium?
2-methyl-1-propan-2-yl-3H-pyrrol-1-ium has a molecular weight of 124.21 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-yl-3H-pyrrol-1-ium is sourced from PubChem (CID 58112963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).