1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride

C15H14Cl3N5 — CID 118797380

IUPAC1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride
SMILESCl.[2H]c1c([2H])c(C=NN=C(N)NN=Cc2c([2H])c([2H])c(Cl)c([2H])c2[2H])c([2H])c([2H])c1Cl
InChIInChI=1S/C15H13Cl2N5.ClH/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12;/h1-10H,(H3,18,21,22);1H/i1D,2D,3D,4D,5D,6D,7D,8D;
InChIKeyLTWIBTYLSRDGHP-AGHVBCBTSA-N
MW378.72 g/mol
LogP3.69
Rot. Bonds4

About 1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride

1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride (PubChem CID 118797380) has the molecular formula C15H14Cl3N5 and a molecular weight of 378.72 g/mol. Its IUPAC name is 1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride
PubChem CID118797380
Molecular FormulaC15H14Cl3N5
Molecular Weight378.72 g/mol
Exact Mass377.08
IUPAC Name1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride
SMILESCl.[2H]c1c([2H])c(C=NN=C(N)NN=Cc2c([2H])c([2H])c(Cl)c([2H])c2[2H])c([2H])c([2H])c1Cl
InChIInChI=1S/C15H13Cl2N5.ClH/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12;/h1-10H,(H3,18,21,22);1H/i1D,2D,3D,4D,5D,6D,7D,8D;
InChIKeyLTWIBTYLSRDGHP-AGHVBCBTSA-N
XLogP3.69
TPSA75.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.72
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 172915818
1,2-bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 68813768
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
1-[(4-chlorophenyl)methylideneamino]-2-[(4-fluorophenyl)methylideneamino]guanidine
CID 123386434
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
1,2-bis[(4-fluorophenyl)methylideneamino]guanidine
CID 2222853
1,2-bis[(Z)-(4-bromophenyl)methylideneamino]guanidine
CID 6778167
1-[(4-methylphenyl)methylideneamino]-2-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 11963576
1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 172961336
1,2-bis[(2,4-dichlorophenyl)methylideneamino]guanidine;hydrochloride
CID 140813801
1,2-bis[(E)-(4-chloro-2-fluorophenyl)methylideneamino]guanidine;hydrochloride
CID 172935906
1,2-bis[(4-ethoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 157053375

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride?
The IUPAC name of 1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride (CID 118797380) is 1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride is Cl.[2H]c1c([2H])c(C=NN=C(N)NN=Cc2c([2H])c([2H])c(Cl)c([2H])c2[2H])c([2H])c([2H])c1Cl.
What is the InChIKey of 1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride?
The InChIKey is LTWIBTYLSRDGHP-AGHVBCBTSA-N. The full InChI is InChI=1S/C15H13Cl2N5.ClH/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12;/h1-10H,(H3,18,21,22);1H/i1D,2D,3D,4D,5D,6D,7D,8D;.
What are the key properties of 1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride?
1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride has a molecular weight of 378.72 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 118797380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).