1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine

C19H25N11 — CID 6336414

IUPAC1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine
SMILESC/C(=N\N=C(N)N)c1ccc(/N=C(\N)Nc2ccc(/C(C)=N/N=C(N)N)cc2)cc1
InChIInChI=1S/C19H25N11/c1-11(27-29-17(20)21)13-3-7-15(8-4-13)25-19(24)26-16-9-5-14(6-10-16)12(2)28-30-18(22)23/h3-10H,1-2H3,(H4,20,21,29)(H4,22,23,30)(H3,24,25,26)/b27-11+,28-12+
InChIKeyRNWNCGQQXMEMMQ-NXMZODBASA-N
MW407.49 g/mol
LogP0.74
Rot. Bonds6

About 1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine

1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine (PubChem CID 6336414) has the molecular formula C19H25N11 and a molecular weight of 407.49 g/mol. Its IUPAC name is 1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine.

Molecular Properties

Compound Name1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine
PubChem CID6336414
Molecular FormulaC19H25N11
Molecular Weight407.49 g/mol
Exact Mass407.23
IUPAC Name1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine
SMILESC/C(=N\N=C(N)N)c1ccc(/N=C(\N)Nc2ccc(/C(C)=N/N=C(N)N)cc2)cc1
InChIInChI=1S/C19H25N11/c1-11(27-29-17(20)21)13-3-7-15(8-4-13)25-19(24)26-16-9-5-14(6-10-16)12(2)28-30-18(22)23/h3-10H,1-2H3,(H4,20,21,29)(H4,22,23,30)(H3,24,25,26)/b27-11+,28-12+
InChIKeyRNWNCGQQXMEMMQ-NXMZODBASA-N
XLogP0.74
TPSA203.93 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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 1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine?
The IUPAC name of 1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine (CID 6336414) is 1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine.
What is the SMILES notation for 1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine?
The canonical SMILES for 1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine is C/C(=N\N=C(N)N)c1ccc(/N=C(\N)Nc2ccc(/C(C)=N/N=C(N)N)cc2)cc1.
What is the InChIKey of 1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine?
The InChIKey is RNWNCGQQXMEMMQ-NXMZODBASA-N. The full InChI is InChI=1S/C19H25N11/c1-11(27-29-17(20)21)13-3-7-15(8-4-13)25-19(24)26-16-9-5-14(6-10-16)12(2)28-30-18(22)23/h3-10H,1-2H3,(H4,20,21,29)(H4,22,23,30)(H3,24,25,26)/b27-11+,28-12+.
What are the key properties of 1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine?
1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine has a molecular weight of 407.49 g/mol, XLogP of 0.74, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]guanidine is sourced from PubChem (CID 6336414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).