N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine

C6H12N3+ — CID 58005271

IUPACN-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine
SMILESCNCn1cc[n+](C)c1
InChIInChI=1S/C6H12N3/c1-7-5-9-4-3-8(2)6-9/h3-4,6-7H,5H2,1-2H3/q+1
InChIKeyIZDRIZBLHAGZJQ-UHFFFAOYSA-N
MW126.18 g/mol
LogP-0.51
Rot. Bonds2

About N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine

N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine (PubChem CID 58005271) has the molecular formula C6H12N3+ and a molecular weight of 126.18 g/mol. Its IUPAC name is N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine
PubChem CID58005271
Molecular FormulaC6H12N3+
Molecular Weight126.18 g/mol
Exact Mass126.10
IUPAC NameN-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine
SMILESCNCn1cc[n+](C)c1
InChIInChI=1S/C6H12N3/c1-7-5-9-4-3-8(2)6-9/h3-4,6-7H,5H2,1-2H3/q+1
InChIKeyIZDRIZBLHAGZJQ-UHFFFAOYSA-N
XLogP-0.51
TPSA20.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine?
The IUPAC name of N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine (CID 58005271) is N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine.
What is the SMILES notation for N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine?
The canonical SMILES for N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine is CNCn1cc[n+](C)c1.
What is the InChIKey of N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine?
The InChIKey is IZDRIZBLHAGZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N3/c1-7-5-9-4-3-8(2)6-9/h3-4,6-7H,5H2,1-2H3/q+1.
What are the key properties of N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine?
N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine has a molecular weight of 126.18 g/mol, XLogP of -0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine is sourced from PubChem (CID 58005271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).