4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride

C24H29Cl5N8 — CID 131872595

IUPAC4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride
SMILESC/N=C(\N)c1ccc(/N=C(\N)c2ccc(Cl)c(/C(N)=N/c3ccc(/C(N)=N/C)cc3)c2)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C24H25ClN8.4ClH/c1-30-21(26)14-3-8-17(9-4-14)32-23(28)16-7-12-20(25)19(13-16)24(29)33-18-10-5-15(6-11-18)22(27)31-2;;;;/h3-13H,1-2H3,(H2,26,30)(H2,27,31)(H2,28,32)(H2,29,33);4*1H
InChIKeyJQJWWOKXYSQSJQ-UHFFFAOYSA-N
MW606.82 g/mol
LogP4.77
Rot. Bonds6

About 4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride

4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride (PubChem CID 131872595) has the molecular formula C24H29Cl5N8 and a molecular weight of 606.82 g/mol. Its IUPAC name is 4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride.

Molecular Properties

Compound Name4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride
PubChem CID131872595
Molecular FormulaC24H29Cl5N8
Molecular Weight606.82 g/mol
Exact Mass604.10
IUPAC Name4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride
SMILESC/N=C(\N)c1ccc(/N=C(\N)c2ccc(Cl)c(/C(N)=N/c3ccc(/C(N)=N/C)cc3)c2)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C24H25ClN8.4ClH/c1-30-21(26)14-3-8-17(9-4-14)32-23(28)16-7-12-20(25)19(13-16)24(29)33-18-10-5-15(6-11-18)22(27)31-2;;;;/h3-13H,1-2H3,(H2,26,30)(H2,27,31)(H2,28,32)(H2,29,33);4*1H
InChIKeyJQJWWOKXYSQSJQ-UHFFFAOYSA-N
XLogP4.77
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.82
LogP ≤ 54.77
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'}

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Related Compounds

4-chloro-N'-(4-chlorophenyl)benzenecarboximidamide
CID 11737167
3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide
CID 143388144
1-N',4-N'-diphenylbenzene-1,4-dicarboximidamide;dihydrochloride
CID 131872163
4-hydroxy-N'-methylbenzenecarboximidamide
CID 135965183
2-chloro-N'-methylbenzenecarboximidamide;hydrochloride
CID 110209427
N'-amino-4-chloro-3-propan-2-yloxybenzenecarboximidamide;hydrochloride
CID 175806924
N'-(4-cyanophenyl)-4-methylbenzenecarboximidamide
CID 12966223
ethene;N'-methylbenzenecarboximidamide
CID 142294327
4-methyl-N'-naphthalen-2-ylbenzenecarboximidamide
CID 12647669
4-[[amino-(4-methoxyphenyl)methylidene]amino]benzoic acid
CID 142079900
N'-(2,5-dichlorophenyl)benzenecarboximidamide
CID 4119968
N'-(4-chloro-3-methoxyphenyl)ethanimidamide
CID 107623277

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride?
The IUPAC name of 4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride (CID 131872595) is 4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride.
What is the SMILES notation for 4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride?
The canonical SMILES for 4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride is C/N=C(\N)c1ccc(/N=C(\N)c2ccc(Cl)c(/C(N)=N/c3ccc(/C(N)=N/C)cc3)c2)cc1.Cl.Cl.Cl.Cl.
What is the InChIKey of 4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride?
The InChIKey is JQJWWOKXYSQSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8.4ClH/c1-30-21(26)14-3-8-17(9-4-14)32-23(28)16-7-12-20(25)19(13-16)24(29)33-18-10-5-15(6-11-18)22(27)31-2;;;;/h3-13H,1-2H3,(H2,26,30)(H2,27,31)(H2,28,32)(H2,29,33);4*1H.
What are the key properties of 4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride?
4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride has a molecular weight of 606.82 g/mol, XLogP of 4.77, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N',3-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,3-dicarboximidamide;tetrahydrochloride is sourced from PubChem (CID 131872595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).