1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride

C11H19Cl2N9 — CID 24832561

IUPAC1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(/C(N)=N/[H])c1ccc(/C(C)=N\N=C(N)N)cc1
InChIInChI=1S/C11H17N9.2ClH/c1-6(18-19-9(12)13)7-2-4-8(5-3-7)20(10(14)15)11(16)17;;/h2-5H,1H3,(H3,14,15)(H3,16,17)(H4,12,13,19);2*1H/b18-6-;;
InChIKeyDHPYVEYECYVIIB-ZTJRJUAFSA-N
MW348.24 g/mol
LogP0.12
Rot. Bonds3

About 1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride

1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride (PubChem CID 24832561) has the molecular formula C11H19Cl2N9 and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride
PubChem CID24832561
Molecular FormulaC11H19Cl2N9
Molecular Weight348.24 g/mol
Exact Mass347.11
IUPAC Name1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(/C(N)=N/[H])c1ccc(/C(C)=N\N=C(N)N)cc1
InChIInChI=1S/C11H17N9.2ClH/c1-6(18-19-9(12)13)7-2-4-8(5-3-7)20(10(14)15)11(16)17;;/h2-5H,1H3,(H3,14,15)(H3,16,17)(H4,12,13,19);2*1H/b18-6-;;
InChIKeyDHPYVEYECYVIIB-ZTJRJUAFSA-N
XLogP0.12
TPSA179.74 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.24
LogP ≤ 50.12
H-Bond Donors ≤ 56
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 1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride?
The IUPAC name of 1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride (CID 24832561) is 1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride.
What is the SMILES notation for 1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride?
The canonical SMILES for 1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride is Cl.Cl.[H]/N=C(\N)N(/C(N)=N/[H])c1ccc(/C(C)=N\N=C(N)N)cc1.
What is the InChIKey of 1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride?
The InChIKey is DHPYVEYECYVIIB-ZTJRJUAFSA-N. The full InChI is InChI=1S/C11H17N9.2ClH/c1-6(18-19-9(12)13)7-2-4-8(5-3-7)20(10(14)15)11(16)17;;/h2-5H,1H3,(H3,14,15)(H3,16,17)(H4,12,13,19);2*1H/b18-6-;;.
What are the key properties of 1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride?
1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride has a molecular weight of 348.24 g/mol, XLogP of 0.12, 3 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine;dihydrochloride is sourced from PubChem (CID 24832561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).