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

C20H28Cl2N8 — CID 134153648

IUPAC2-[(E)-1-[4-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride
SMILESC/C(=N\N=C(N)N)c1ccc(CCc2ccc(/C(C)=N/N=C(N)N)cc2)cc1.Cl.Cl
InChIInChI=1S/C20H26N8.2ClH/c1-13(25-27-19(21)22)17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)14(2)26-28-20(23)24;;/h5-12H,3-4H2,1-2H3,(H4,21,22,27)(H4,23,24,28);2*1H/b25-13+,26-14+;;
InChIKeyUKHXLTZWYMRQSK-AREIFDNXSA-N
MW451.41 g/mol
LogP2.31
Rot. Bonds7

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

2-[(E)-1-[4-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride (PubChem CID 134153648) has the molecular formula C20H28Cl2N8 and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-[(E)-1-[4-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[(E)-1-[4-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride
PubChem CID134153648
Molecular FormulaC20H28Cl2N8
Molecular Weight451.41 g/mol
Exact Mass450.18
IUPAC Name2-[(E)-1-[4-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride
SMILESC/C(=N\N=C(N)N)c1ccc(CCc2ccc(/C(C)=N/N=C(N)N)cc2)cc1.Cl.Cl
InChIInChI=1S/C20H26N8.2ClH/c1-13(25-27-19(21)22)17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)14(2)26-28-20(23)24;;/h5-12H,3-4H2,1-2H3,(H4,21,22,27)(H4,23,24,28);2*1H/b25-13+,26-14+;;
InChIKeyUKHXLTZWYMRQSK-AREIFDNXSA-N
XLogP2.31
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.31
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-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride?
The IUPAC name of 2-[(E)-1-[4-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride (CID 134153648) is 2-[(E)-1-[4-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride.
What is the SMILES notation for 2-[(E)-1-[4-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride?
The canonical SMILES for 2-[(E)-1-[4-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride is C/C(=N\N=C(N)N)c1ccc(CCc2ccc(/C(C)=N/N=C(N)N)cc2)cc1.Cl.Cl.
What is the InChIKey of 2-[(E)-1-[4-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride?
The InChIKey is UKHXLTZWYMRQSK-AREIFDNXSA-N. The full InChI is InChI=1S/C20H26N8.2ClH/c1-13(25-27-19(21)22)17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)14(2)26-28-20(23)24;;/h5-12H,3-4H2,1-2H3,(H4,21,22,27)(H4,23,24,28);2*1H/b25-13+,26-14+;;.
What are the key properties of 2-[(E)-1-[4-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride?
2-[(E)-1-[4-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride has a molecular weight of 451.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-[2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethyl]phenyl]ethylideneamino]guanidine;dihydrochloride is sourced from PubChem (CID 134153648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).