5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide

C21H25N9O — CID 90972951

About 5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide

5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide (PubChem CID 90972951) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide
• PubChem CID: 90972951
• Molecular Formula: C21H25N9O
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.22
• IUPAC Name: 5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide
• SMILES: CC(=NN=C(N)N)c1ccc(NC(=O)c2ccc3c(NNC(N)N)cccc3c2)cc1
• InChI: InChI=1S/C21H25N9O/c1-12(27-29-20(22)23)13-5-8-16(9-6-13)26-19(31)15-7-10-17-14(11-15)3-2-4-18(17)28-30-21(24)25/h2-11,21,28,30H,24-25H2,1H3,(H,26,31)(H4,22,23,29)
• InChIKey: UGJNAQXDCSJREP-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 181.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide?

The IUPAC name of 5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide (CID 90972951) is 5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide.

What is the SMILES notation for 5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide?

The canonical SMILES for 5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide is CC(=NN=C(N)N)c1ccc(NC(=O)c2ccc3c(NNC(N)N)cccc3c2)cc1.

What is the InChIKey of 5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide?

The InChIKey is UGJNAQXDCSJREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O/c1-12(27-29-20(22)23)13-5-8-16(9-6-13)26-19(31)15-7-10-17-14(11-15)3-2-4-18(17)28-30-21(24)25/h2-11,21,28,30H,24-25H2,1H3,(H,26,31)(H4,22,23,29).

What are the key properties of 5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide?

5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 1.21, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(diaminomethyl)hydrazinyl]-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 90972951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).