2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride

C18H19ClN4 — CID 54598613

IUPAC2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride
SMILESC/N=C(\N)N/N=C(\C)c1ccc2c(ccc3ccccc32)c1.Cl
InChIInChI=1S/C18H18N4.ClH/c1-12(21-22-18(19)20-2)14-9-10-17-15(11-14)8-7-13-5-3-4-6-16(13)17;/h3-11H,1-2H3,(H3,19,20,22);1H/b21-12+;
InChIKeyJWHPOMICJJUSFL-BFVDCFMLSA-N
MW326.83 g/mol
LogP3.67
Rot. Bonds2

About 2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride

2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride (PubChem CID 54598613) has the molecular formula C18H19ClN4 and a molecular weight of 326.83 g/mol. Its IUPAC name is 2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride
PubChem CID54598613
Molecular FormulaC18H19ClN4
Molecular Weight326.83 g/mol
Exact Mass326.13
IUPAC Name2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride
SMILESC/N=C(\N)N/N=C(\C)c1ccc2c(ccc3ccccc32)c1.Cl
InChIInChI=1S/C18H18N4.ClH/c1-12(21-22-18(19)20-2)14-9-10-17-15(11-14)8-7-13-5-3-4-6-16(13)17;/h3-11H,1-2H3,(H3,19,20,22);1H/b21-12+;
InChIKeyJWHPOMICJJUSFL-BFVDCFMLSA-N
XLogP3.67
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.67
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride (CID 54598613) is 2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride is C/N=C(\N)N/N=C(\C)c1ccc2c(ccc3ccccc32)c1.Cl.
What is the InChIKey of 2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride?
The InChIKey is JWHPOMICJJUSFL-BFVDCFMLSA-N. The full InChI is InChI=1S/C18H18N4.ClH/c1-12(21-22-18(19)20-2)14-9-10-17-15(11-14)8-7-13-5-3-4-6-16(13)17;/h3-11H,1-2H3,(H3,19,20,22);1H/b21-12+;.
What are the key properties of 2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride?
2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride has a molecular weight of 326.83 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(E)-1-phenanthren-2-ylethylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 54598613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).