1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine

C17H23N6+ — CID 74998952

IUPAC1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine
SMILESCC/N=C(\N)NN=Cc1ccc(C=Cc2n(C)cc[n+]2C)cc1
InChIInChI=1S/C17H22N6/c1-4-19-17(18)21-20-13-15-7-5-14(6-8-15)9-10-16-22(2)11-12-23(16)3/h5-13H,4H2,1-3H3,(H2,18,19)/p+1
InChIKeyRXSAOJNCEJIIQP-UHFFFAOYSA-O
MW311.41 g/mol
LogP1.28
Rot. Bonds5

About 1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine

1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine (PubChem CID 74998952) has the molecular formula C17H23N6+ and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine.

Molecular Properties

Compound Name1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine
PubChem CID74998952
Molecular FormulaC17H23N6+
Molecular Weight311.41 g/mol
Exact Mass311.20
IUPAC Name1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine
SMILESCC/N=C(\N)NN=Cc1ccc(C=Cc2n(C)cc[n+]2C)cc1
InChIInChI=1S/C17H22N6/c1-4-19-17(18)21-20-13-15-7-5-14(6-8-15)9-10-16-22(2)11-12-23(16)3/h5-13H,4H2,1-3H3,(H2,18,19)/p+1
InChIKeyRXSAOJNCEJIIQP-UHFFFAOYSA-O
XLogP1.28
TPSA71.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine?
The IUPAC name of 1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine (CID 74998952) is 1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine.
What is the SMILES notation for 1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine?
The canonical SMILES for 1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine is CC/N=C(\N)NN=Cc1ccc(C=Cc2n(C)cc[n+]2C)cc1.
What is the InChIKey of 1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine?
The InChIKey is RXSAOJNCEJIIQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N6/c1-4-19-17(18)21-20-13-15-7-5-14(6-8-15)9-10-16-22(2)11-12-23(16)3/h5-13H,4H2,1-3H3,(H2,18,19)/p+1.
What are the key properties of 1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine?
1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine has a molecular weight of 311.41 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine is sourced from PubChem (CID 74998952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).