2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride

C15H25ClN12 — CID 45261938

IUPAC2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride
SMILESC/C(=N\N=C(N)N)c1cc(/C(C)=N/N=C(N)N)cc(/C(C)=N/N=C(N)N)c1.Cl
InChIInChI=1S/C15H24N12.ClH/c1-7(22-25-13(16)17)10-4-11(8(2)23-26-14(18)19)6-12(5-10)9(3)24-27-15(20)21;/h4-6H,1-3H3,(H4,16,17,25)(H4,18,19,26)(H4,20,21,27);1H/b22-7+,23-8+,24-9+;
InChIKeyGQKMIBCNDULIQY-NFBURRIDSA-N
MW408.90 g/mol
LogP-0.90
Rot. Bonds6

About 2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride

2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride (PubChem CID 45261938) has the molecular formula C15H25ClN12 and a molecular weight of 408.90 g/mol. Its IUPAC name is 2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride
PubChem CID45261938
Molecular FormulaC15H25ClN12
Molecular Weight408.90 g/mol
Exact Mass408.20
IUPAC Name2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride
SMILESC/C(=N\N=C(N)N)c1cc(/C(C)=N/N=C(N)N)cc(/C(C)=N/N=C(N)N)c1.Cl
InChIInChI=1S/C15H24N12.ClH/c1-7(22-25-13(16)17)10-4-11(8(2)23-26-14(18)19)6-12(5-10)9(3)24-27-15(20)21;/h4-6H,1-3H3,(H4,16,17,25)(H4,18,19,26)(H4,20,21,27);1H/b22-7+,23-8+,24-9+;
InChIKeyGQKMIBCNDULIQY-NFBURRIDSA-N
XLogP-0.90
TPSA230.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.90
LogP ≤ 5-0.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride (CID 45261938) is 2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride is C/C(=N\N=C(N)N)c1cc(/C(C)=N/N=C(N)N)cc(/C(C)=N/N=C(N)N)c1.Cl.
What is the InChIKey of 2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride?
The InChIKey is GQKMIBCNDULIQY-NFBURRIDSA-N. The full InChI is InChI=1S/C15H24N12.ClH/c1-7(22-25-13(16)17)10-4-11(8(2)23-26-14(18)19)6-12(5-10)9(3)24-27-15(20)21;/h4-6H,1-3H3,(H4,16,17,25)(H4,18,19,26)(H4,20,21,27);1H/b22-7+,23-8+,24-9+;.
What are the key properties of 2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride?
2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride has a molecular weight of 408.90 g/mol, XLogP of -0.90, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 45261938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).