1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine

C11H21N5+2 — CID 175045189

IUPAC1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine
SMILESCCC(N)[N+]1(n2cc[n+](C)c2)C=CN(C)C1
InChIInChI=1S/C11H21N5/c1-4-11(12)16(8-7-14(3)10-16)15-6-5-13(2)9-15/h5-9,11H,4,10,12H2,1-3H3/q+2
InChIKeyIAYNSFNQVJVUAD-UHFFFAOYSA-N
MW223.32 g/mol
LogP-0.18
Rot. Bonds3

About 1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine

1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine (PubChem CID 175045189) has the molecular formula C11H21N5+2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine.

Molecular Properties

Compound Name1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine
PubChem CID175045189
Molecular FormulaC11H21N5+2
Molecular Weight223.32 g/mol
Exact Mass223.18
IUPAC Name1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine
SMILESCCC(N)[N+]1(n2cc[n+](C)c2)C=CN(C)C1
InChIInChI=1S/C11H21N5/c1-4-11(12)16(8-7-14(3)10-16)15-6-5-13(2)9-15/h5-9,11H,4,10,12H2,1-3H3/q+2
InChIKeyIAYNSFNQVJVUAD-UHFFFAOYSA-N
XLogP-0.18
TPSA38.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine?
The IUPAC name of 1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine (CID 175045189) is 1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine.
What is the SMILES notation for 1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine?
The canonical SMILES for 1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine is CCC(N)[N+]1(n2cc[n+](C)c2)C=CN(C)C1.
What is the InChIKey of 1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine?
The InChIKey is IAYNSFNQVJVUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5/c1-4-11(12)16(8-7-14(3)10-16)15-6-5-13(2)9-15/h5-9,11H,4,10,12H2,1-3H3/q+2.
What are the key properties of 1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine?
1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine has a molecular weight of 223.32 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-(3-methylimidazol-3-ium-1-yl)-2H-imidazol-1-ium-1-yl]propan-1-amine is sourced from PubChem (CID 175045189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).