2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride

C17H21Cl7N8O — CID 172946653

IUPAC2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride
SMILESC.Cl.NC(N)=N/N=C/c1cc(Cl)cc(Cl)c1Cl.NN=C(N)N.O=Cc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C8H7Cl3N4.C7H3Cl3O.CH6N4.CH4.ClH/c9-5-1-4(3-14-15-8(12)13)7(11)6(10)2-5;8-5-1-4(3-11)7(10)6(9)2-5;2-1(3)5-4;;/h1-3H,(H4,12,13,15);1-3H;4H2,(H4,2,3,5);1H4;1H/b14-3+;;;;
InChIKeyWOCRSHCZTOZTBC-WVKNRYRNSA-N
MW601.58 g/mol
LogP4.90
Rot. Bonds3

About 2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride

2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride (PubChem CID 172946653) has the molecular formula C17H21Cl7N8O and a molecular weight of 601.58 g/mol. Its IUPAC name is 2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride
PubChem CID172946653
Molecular FormulaC17H21Cl7N8O
Molecular Weight601.58 g/mol
Exact Mass597.97
IUPAC Name2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride
SMILESC.Cl.NC(N)=N/N=C/c1cc(Cl)cc(Cl)c1Cl.NN=C(N)N.O=Cc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C8H7Cl3N4.C7H3Cl3O.CH6N4.CH4.ClH/c9-5-1-4(3-14-15-8(12)13)7(11)6(10)2-5;8-5-1-4(3-11)7(10)6(9)2-5;2-1(3)5-4;;/h1-3H,(H4,12,13,15);1-3H;4H2,(H4,2,3,5);1H4;1H/b14-3+;;;;
InChIKeyWOCRSHCZTOZTBC-WVKNRYRNSA-N
XLogP4.90
TPSA184.25 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.58
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4,5-trichlorophenyl)methylideneamino]guanidine
CID 140863883
2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 168592991
2-[(3,5-dichlorophenyl)methylideneamino]guanidine
CID 66842284
2-[(4-amino-2-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 171369925
2-[(2-chloro-5-nitrophenyl)methylideneamino]guanidine
CID 66841899
2-[(4-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 168591189
2-[2-bromo-4-chloro-6-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetic acid
CID 168592587
2-aminoethanimidamide;3,5-dichlorobenzaldehyde;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine;hydrochloride
CID 172932220
acetic acid;2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]guanidine
CID 87175720
3,5-dichloro-2-hydroxybenzaldehyde;palladium(2+)
CID 175867579
2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine
CID 172956767
2,4-dichloro-6-[(E)-hydrazinylidenemethyl]phenol
CID 135445572

Frequently Asked Questions

What is the IUPAC name of 2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride (CID 172946653) is 2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride is C.Cl.NC(N)=N/N=C/c1cc(Cl)cc(Cl)c1Cl.NN=C(N)N.O=Cc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride?
The InChIKey is WOCRSHCZTOZTBC-WVKNRYRNSA-N. The full InChI is InChI=1S/C8H7Cl3N4.C7H3Cl3O.CH6N4.CH4.ClH/c9-5-1-4(3-14-15-8(12)13)7(11)6(10)2-5;8-5-1-4(3-11)7(10)6(9)2-5;2-1(3)5-4;;/h1-3H,(H4,12,13,15);1-3H;4H2,(H4,2,3,5);1H4;1H/b14-3+;;;;.
What are the key properties of 2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride?
2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride has a molecular weight of 601.58 g/mol, XLogP of 4.90, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoguanidine;methane;2,3,5-trichlorobenzaldehyde;2-[(E)-(2,3,5-trichlorophenyl)methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 172946653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).