1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine

C7H13N2+ — CID 18723566

IUPAC1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine
SMILESCC1=C(N)C=[N+](C)C1C
InChIInChI=1S/C7H13N2/c1-5-6(2)9(3)4-7(5)8/h4,6H,8H2,1-3H3/q+1
InChIKeyCYYDRWCYUSRTAK-UHFFFAOYSA-N
MW125.19 g/mol
LogP0.33
Rot. Bonds

About 1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine

1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine (PubChem CID 18723566) has the molecular formula C7H13N2+ and a molecular weight of 125.19 g/mol. Its IUPAC name is 1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine.

Molecular Properties

Compound Name1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine
PubChem CID18723566
Molecular FormulaC7H13N2+
Molecular Weight125.19 g/mol
Exact Mass125.11
IUPAC Name1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine
SMILESCC1=C(N)C=[N+](C)C1C
InChIInChI=1S/C7H13N2/c1-5-6(2)9(3)4-7(5)8/h4,6H,8H2,1-3H3/q+1
InChIKeyCYYDRWCYUSRTAK-UHFFFAOYSA-N
XLogP0.33
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.19
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine?
The IUPAC name of 1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine (CID 18723566) is 1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine.
What is the SMILES notation for 1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine?
The canonical SMILES for 1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine is CC1=C(N)C=[N+](C)C1C.
What is the InChIKey of 1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine?
The InChIKey is CYYDRWCYUSRTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2/c1-5-6(2)9(3)4-7(5)8/h4,6H,8H2,1-3H3/q+1.
What are the key properties of 1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine?
1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine has a molecular weight of 125.19 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-2H-pyrrol-1-ium-4-amine is sourced from PubChem (CID 18723566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).