2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride

C12H20ClN9 — CID 45261943

IUPAC2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride
SMILESC/C(=N\N=C(N)N)c1cccc(/C(C)=N/N=C(N)N)c1N.Cl
InChIInChI=1S/C12H19N9.ClH/c1-6(18-20-11(14)15)8-4-3-5-9(10(8)13)7(2)19-21-12(16)17;/h3-5H,13H2,1-2H3,(H4,14,15,20)(H4,16,17,21);1H/b18-6+,19-7+;
InChIKeyOZMGMPRGROBAGH-PFUGLILTSA-N
MW325.81 g/mol
LogP-0.31
Rot. Bonds4

About 2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride

2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride (PubChem CID 45261943) has the molecular formula C12H20ClN9 and a molecular weight of 325.81 g/mol. Its IUPAC name is 2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride
PubChem CID45261943
Molecular FormulaC12H20ClN9
Molecular Weight325.81 g/mol
Exact Mass325.15
IUPAC Name2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride
SMILESC/C(=N\N=C(N)N)c1cccc(/C(C)=N/N=C(N)N)c1N.Cl
InChIInChI=1S/C12H19N9.ClH/c1-6(18-20-11(14)15)8-4-3-5-9(10(8)13)7(2)19-21-12(16)17;/h3-5H,13H2,1-2H3,(H4,14,15,20)(H4,16,17,21);1H/b18-6+,19-7+;
InChIKeyOZMGMPRGROBAGH-PFUGLILTSA-N
XLogP-0.31
TPSA179.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride
CID 172929445
2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine
CID 135604801
2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride
CID 45261938
2-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]guanidine
CID 9017468
2-[(E)-1-(4-phenylphenyl)ethylideneamino]guanidine;hydrochloride
CID 54612215
2-[(Z)-1-(2,5-difluorophenyl)ethylideneamino]guanidine
CID 9058020
2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine
CID 135527034
2-[1-(2,4-difluorophenyl)ethylideneamino]guanidine
CID 78607456
2-[(Z)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 136755547
2-[1-(5-methyl-1H-pyrazol-4-yl)ethylideneamino]guanidine;hydrochloride
CID 137202782
2-[1-(4-chloro-2-fluorophenyl)ethylideneamino]guanidine
CID 140813804
1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
CID 54610529

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride (CID 45261943) is 2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride is C/C(=N\N=C(N)N)c1cccc(/C(C)=N/N=C(N)N)c1N.Cl.
What is the InChIKey of 2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride?
The InChIKey is OZMGMPRGROBAGH-PFUGLILTSA-N. The full InChI is InChI=1S/C12H19N9.ClH/c1-6(18-20-11(14)15)8-4-3-5-9(10(8)13)7(2)19-21-12(16)17;/h3-5H,13H2,1-2H3,(H4,14,15,20)(H4,16,17,21);1H/b18-6+,19-7+;.
What are the key properties of 2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride?
2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride has a molecular weight of 325.81 g/mol, XLogP of -0.31, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 45261943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).