N-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide

C7H11N4+ — CID 177024284

IUPACN-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide
SMILES[H]/N=C(C)/N=C(\C)C1=NC=C[NH2+]1
InChIInChI=1S/C7H10N4/c1-5(11-6(2)8)7-9-3-4-10-7/h3-4,8H,1-2H3,(H,9,10)/p+1/b8-6+,11-5+
InChIKeyJTJFTVJFNHDBTH-HWWSVQRBSA-O
MW151.19 g/mol
LogP-0.11
Rot. Bonds1

About N-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide

N-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide (PubChem CID 177024284) has the molecular formula C7H11N4+ and a molecular weight of 151.19 g/mol. Its IUPAC name is N-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide.

Molecular Properties

Compound NameN-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide
PubChem CID177024284
Molecular FormulaC7H11N4+
Molecular Weight151.19 g/mol
Exact Mass151.10
IUPAC NameN-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide
SMILES[H]/N=C(C)/N=C(\C)C1=NC=C[NH2+]1
InChIInChI=1S/C7H10N4/c1-5(11-6(2)8)7-9-3-4-10-7/h3-4,8H,1-2H3,(H,9,10)/p+1/b8-6+,11-5+
InChIKeyJTJFTVJFNHDBTH-HWWSVQRBSA-O
XLogP-0.11
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide?
The IUPAC name of N-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide (CID 177024284) is N-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide.
What is the SMILES notation for N-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide?
The canonical SMILES for N-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide is [H]/N=C(C)/N=C(\C)C1=NC=C[NH2+]1.
What is the InChIKey of N-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide?
The InChIKey is JTJFTVJFNHDBTH-HWWSVQRBSA-O. The full InChI is InChI=1S/C7H10N4/c1-5(11-6(2)8)7-9-3-4-10-7/h3-4,8H,1-2H3,(H,9,10)/p+1/b8-6+,11-5+.
What are the key properties of N-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide?
N-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide has a molecular weight of 151.19 g/mol, XLogP of -0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-imidazol-1-ium-2-yl)ethylidene]ethanimidamide is sourced from PubChem (CID 177024284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).