2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride

C19H26Cl2N8 — CID 134135092

IUPAC2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride
SMILESC/C(=N\N=C(N)N)c1ccc(Cc2ccc(/C(C)=N/N=C(N)N)cc2)cc1.Cl.Cl
InChIInChI=1S/C19H24N8.2ClH/c1-12(24-26-18(20)21)16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)13(2)25-27-19(22)23;;/h3-10H,11H2,1-2H3,(H4,20,21,26)(H4,22,23,27);2*1H/b24-12+,25-13+;;
InChIKeyBUQYEQZKCWHWAL-CJHLVWQRSA-N
MW437.38 g/mol
LogP2.12
Rot. Bonds6

About 2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride

2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride (PubChem CID 134135092) has the molecular formula C19H26Cl2N8 and a molecular weight of 437.38 g/mol. Its IUPAC name is 2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride
PubChem CID134135092
Molecular FormulaC19H26Cl2N8
Molecular Weight437.38 g/mol
Exact Mass436.17
IUPAC Name2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride
SMILESC/C(=N\N=C(N)N)c1ccc(Cc2ccc(/C(C)=N/N=C(N)N)cc2)cc1.Cl.Cl
InChIInChI=1S/C19H24N8.2ClH/c1-12(24-26-18(20)21)16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)13(2)25-27-19(22)23;;/h3-10H,11H2,1-2H3,(H4,20,21,26)(H4,22,23,27);2*1H/b24-12+,25-13+;;
InChIKeyBUQYEQZKCWHWAL-CJHLVWQRSA-N
XLogP2.12
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride?
The IUPAC name of 2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride (CID 134135092) is 2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride.
What is the SMILES notation for 2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride?
The canonical SMILES for 2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride is C/C(=N\N=C(N)N)c1ccc(Cc2ccc(/C(C)=N/N=C(N)N)cc2)cc1.Cl.Cl.
What is the InChIKey of 2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride?
The InChIKey is BUQYEQZKCWHWAL-CJHLVWQRSA-N. The full InChI is InChI=1S/C19H24N8.2ClH/c1-12(24-26-18(20)21)16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)13(2)25-27-19(22)23;;/h3-10H,11H2,1-2H3,(H4,20,21,26)(H4,22,23,27);2*1H/b24-12+,25-13+;;.
What are the key properties of 2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride?
2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride has a molecular weight of 437.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]methyl]phenyl]ethylideneamino]guanidine;dihydrochloride is sourced from PubChem (CID 134135092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).