2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride

C18H31ClN8 — CID 45261937

IUPAC2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride
SMILESCCCC/C(=N\N=C(N)N)c1cccc(/C(CCCC)=N/N=C(N)N)c1.Cl
InChIInChI=1S/C18H30N8.ClH/c1-3-5-10-15(23-25-17(19)20)13-8-7-9-14(12-13)16(11-6-4-2)24-26-18(21)22;/h7-9,12H,3-6,10-11H2,1-2H3,(H4,19,20,25)(H4,21,22,26);1H/b23-15+,24-16+;
InChIKeyVLFFXFNRJMRZQV-XGPVMEEKSA-N
MW394.96 g/mol
LogP2.44
Rot. Bonds10

About 2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride

2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride (PubChem CID 45261937) has the molecular formula C18H31ClN8 and a molecular weight of 394.96 g/mol. Its IUPAC name is 2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride
PubChem CID45261937
Molecular FormulaC18H31ClN8
Molecular Weight394.96 g/mol
Exact Mass394.24
IUPAC Name2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride
SMILESCCCC/C(=N\N=C(N)N)c1cccc(/C(CCCC)=N/N=C(N)N)c1.Cl
InChIInChI=1S/C18H30N8.ClH/c1-3-5-10-15(23-25-17(19)20)13-8-7-9-14(12-13)16(11-6-4-2)24-26-18(21)22;/h7-9,12H,3-6,10-11H2,1-2H3,(H4,19,20,25)(H4,21,22,26);1H/b23-15+,24-16+;
InChIKeyVLFFXFNRJMRZQV-XGPVMEEKSA-N
XLogP2.44
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.96
LogP ≤ 52.44
H-Bond Donors ≤ 54
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 2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride (CID 45261937) is 2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride is CCCC/C(=N\N=C(N)N)c1cccc(/C(CCCC)=N/N=C(N)N)c1.Cl.
What is the InChIKey of 2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride?
The InChIKey is VLFFXFNRJMRZQV-XGPVMEEKSA-N. The full InChI is InChI=1S/C18H30N8.ClH/c1-3-5-10-15(23-25-17(19)20)13-8-7-9-14(12-13)16(11-6-4-2)24-26-18(21)22;/h7-9,12H,3-6,10-11H2,1-2H3,(H4,19,20,25)(H4,21,22,26);1H/b23-15+,24-16+;.
What are the key properties of 2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride?
2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride has a molecular weight of 394.96 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[3-[(E)-C-butyl-N-(diaminomethylideneamino)carbonimidoyl]phenyl]pentylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 45261937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).