4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride

C20H19Cl2N5O2 — CID 90664355

IUPAC4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3ccc(/C(N)=N/[H])cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H17N5O2.2ClH/c21-19(22)14-5-1-12(2-6-14)16-9-17(11-18(10-16)25(26)27)13-3-7-15(8-4-13)20(23)24;;/h1-11H,(H3,21,22)(H3,23,24);2*1H
InChIKeyNHRBXZMTNNWKPL-UHFFFAOYSA-N
MW432.31 g/mol
LogP4.34
Rot. Bonds5

About 4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride

4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride (PubChem CID 90664355) has the molecular formula C20H19Cl2N5O2 and a molecular weight of 432.31 g/mol. Its IUPAC name is 4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride
PubChem CID90664355
Molecular FormulaC20H19Cl2N5O2
Molecular Weight432.31 g/mol
Exact Mass431.09
IUPAC Name4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3ccc(/C(N)=N/[H])cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H17N5O2.2ClH/c21-19(22)14-5-1-12(2-6-14)16-9-17(11-18(10-16)25(26)27)13-3-7-15(8-4-13)20(23)24;;/h1-11H,(H3,21,22)(H3,23,24);2*1H
InChIKeyNHRBXZMTNNWKPL-UHFFFAOYSA-N
XLogP4.34
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.34
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': 'nitro_group', '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 4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride (CID 90664355) is 4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(-c2cc(-c3ccc(/C(N)=N/[H])cc3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride?
The InChIKey is NHRBXZMTNNWKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2.2ClH/c21-19(22)14-5-1-12(2-6-14)16-9-17(11-18(10-16)25(26)27)13-3-7-15(8-4-13)20(23)24;;/h1-11H,(H3,21,22)(H3,23,24);2*1H.
What are the key properties of 4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride?
4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride has a molecular weight of 432.31 g/mol, XLogP of 4.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carbamimidoylphenyl)-5-nitrophenyl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 90664355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).