[amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride

C11H19Cl2N9 — CID 135624036

IUPAC[amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride
SMILESC/C(=N/N=C(N)N)c1ccc(/[NH+]=C(\N)[NH+]=C(N)N)cc1.[Cl-].[Cl-]
InChIInChI=1S/C11H17N9.2ClH/c1-6(19-20-10(14)15)7-2-4-8(5-3-7)17-11(16)18-9(12)13;;/h2-5H,1H3,(H4,14,15,20)(H6,12,13,16,17,18);2*1H/b19-6-;;
InChIKeyKZABUUNXWGTYMS-HQRUICKWSA-N
MW348.24 g/mol
LogP-10.93
Rot. Bonds3

About [amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride

[amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride (PubChem CID 135624036) has the molecular formula C11H19Cl2N9 and a molecular weight of 348.24 g/mol. Its IUPAC name is [amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride.

Molecular Properties

Compound Name[amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride
PubChem CID135624036
Molecular FormulaC11H19Cl2N9
Molecular Weight348.24 g/mol
Exact Mass347.11
IUPAC Name[amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride
SMILESC/C(=N/N=C(N)N)c1ccc(/[NH+]=C(\N)[NH+]=C(N)N)cc1.[Cl-].[Cl-]
InChIInChI=1S/C11H17N9.2ClH/c1-6(19-20-10(14)15)7-2-4-8(5-3-7)17-11(16)18-9(12)13;;/h2-5H,1H3,(H4,14,15,20)(H6,12,13,16,17,18);2*1H/b19-6-;;
InChIKeyKZABUUNXWGTYMS-HQRUICKWSA-N
XLogP-10.93
TPSA182.76 Ų
H-Bond Donors7
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.24
LogP ≤ 5-10.93
H-Bond Donors ≤ 57
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'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride?
The IUPAC name of [amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride (CID 135624036) is [amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride.
What is the SMILES notation for [amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride?
The canonical SMILES for [amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride is C/C(=N/N=C(N)N)c1ccc(/[NH+]=C(\N)[NH+]=C(N)N)cc1.[Cl-].[Cl-].
What is the InChIKey of [amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride?
The InChIKey is KZABUUNXWGTYMS-HQRUICKWSA-N. The full InChI is InChI=1S/C11H17N9.2ClH/c1-6(19-20-10(14)15)7-2-4-8(5-3-7)17-11(16)18-9(12)13;;/h2-5H,1H3,(H4,14,15,20)(H6,12,13,16,17,18);2*1H/b19-6-;;.
What are the key properties of [amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride?
[amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride has a molecular weight of 348.24 g/mol, XLogP of -10.93, 3 rotatable bonds, 7 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]azaniumylidenemethyl]-(diaminomethylidene)azanium dichloride is sourced from PubChem (CID 135624036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).