N-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine

C9H12N5+ — CID 135761167

IUPACN-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine
SMILESC(=NNC1=NCCN1)c1cc[nH+]cc1
InChIInChI=1S/C9H11N5/c1-3-10-4-2-8(1)7-13-14-9-11-5-6-12-9/h1-4,7H,5-6H2,(H2,11,12,14)/p+1
InChIKeyHABULXCIJXBFRG-UHFFFAOYSA-O
MW190.23 g/mol
LogP-0.62
Rot. Bonds2

About N-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine

N-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine (PubChem CID 135761167) has the molecular formula C9H12N5+ and a molecular weight of 190.23 g/mol. Its IUPAC name is N-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine
PubChem CID135761167
Molecular FormulaC9H12N5+
Molecular Weight190.23 g/mol
Exact Mass190.11
IUPAC NameN-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine
SMILESC(=NNC1=NCCN1)c1cc[nH+]cc1
InChIInChI=1S/C9H11N5/c1-3-10-4-2-8(1)7-13-14-9-11-5-6-12-9/h1-4,7H,5-6H2,(H2,11,12,14)/p+1
InChIKeyHABULXCIJXBFRG-UHFFFAOYSA-O
XLogP-0.62
TPSA62.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine?
The IUPAC name of N-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine (CID 135761167) is N-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine.
What is the SMILES notation for N-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine?
The canonical SMILES for N-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine is C(=NNC1=NCCN1)c1cc[nH+]cc1.
What is the InChIKey of N-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine?
The InChIKey is HABULXCIJXBFRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N5/c1-3-10-4-2-8(1)7-13-14-9-11-5-6-12-9/h1-4,7H,5-6H2,(H2,11,12,14)/p+1.
What are the key properties of N-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine?
N-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine has a molecular weight of 190.23 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-1-ium-4-ylmethylideneamino)-4,5-dihydro-1H-imidazol-2-amine is sourced from PubChem (CID 135761167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).