2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride

C18H20Cl4N8 — CID 6918212

IUPAC2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.[H]/N=C(\N)c1ccc2nc(/C=C/c3nc4ccc(/C(N)=N/[H])cc4[nH]3)[nH]c2c1
InChIInChI=1S/C18H16N8.4ClH/c19-17(20)9-1-3-11-13(7-9)25-15(23-11)5-6-16-24-12-4-2-10(18(21)22)8-14(12)26-16;;;;/h1-8H,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26);4*1H/b6-5+;;;;
InChIKeyLFKQMRFOBYBNSP-WPYDVODASA-N
MW490.23 g/mol
LogP3.86
Rot. Bonds4

About 2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride

2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride (PubChem CID 6918212) has the molecular formula C18H20Cl4N8 and a molecular weight of 490.23 g/mol. Its IUPAC name is 2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride.

Molecular Properties

Compound Name2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
PubChem CID6918212
Molecular FormulaC18H20Cl4N8
Molecular Weight490.23 g/mol
Exact Mass488.06
IUPAC Name2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.[H]/N=C(\N)c1ccc2nc(/C=C/c3nc4ccc(/C(N)=N/[H])cc4[nH]3)[nH]c2c1
InChIInChI=1S/C18H16N8.4ClH/c19-17(20)9-1-3-11-13(7-9)25-15(23-11)5-6-16-24-12-4-2-10(18(21)22)8-14(12)26-16;;;;/h1-8H,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26);4*1H/b6-5+;;;;
InChIKeyLFKQMRFOBYBNSP-WPYDVODASA-N
XLogP3.86
TPSA157.10 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.23
LogP ≤ 53.86
H-Bond Donors ≤ 56
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

2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286784
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)selenophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 146014497
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 10991007
2-(5-carbamimidoylthiophen-2-yl)-3H-benzimidazole-5-carboximidamide
CID 137314301
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
CID 139912797
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
2-(3-methyl-2-pyridinyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286643
2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 162642784

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
The IUPAC name of 2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride (CID 6918212) is 2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride.
What is the SMILES notation for 2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
The canonical SMILES for 2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride is Cl.Cl.Cl.Cl.[H]/N=C(\N)c1ccc2nc(/C=C/c3nc4ccc(/C(N)=N/[H])cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
The InChIKey is LFKQMRFOBYBNSP-WPYDVODASA-N. The full InChI is InChI=1S/C18H16N8.4ClH/c19-17(20)9-1-3-11-13(7-9)25-15(23-11)5-6-16-24-12-4-2-10(18(21)22)8-14(12)26-16;;;;/h1-8H,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26);4*1H/b6-5+;;;;.
What are the key properties of 2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride has a molecular weight of 490.23 g/mol, XLogP of 3.86, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride is sourced from PubChem (CID 6918212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).