2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride

C32H34Cl4N8O2 — CID 162642784

IUPAC2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(OCCCCOc4ccc(-c5nc6ccc(/C(N)=N/[H])cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C32H30N8O2.4ClH/c33-29(34)21-7-13-25-27(17-21)39-31(37-25)19-3-9-23(10-4-19)41-15-1-2-16-42-24-11-5-20(6-12-24)32-38-26-14-8-22(30(35)36)18-28(26)40-32;;;;/h3-14,17-18H,1-2,15-16H2,(H3,33,34)(H3,35,36)(H,37,39)(H,38,40);4*1H
InChIKeyADRCMNUIKDHGQW-UHFFFAOYSA-N
MW704.49 g/mol
LogP7.27
Rot. Bonds11

About 2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride

2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride (PubChem CID 162642784) has the molecular formula C32H34Cl4N8O2 and a molecular weight of 704.49 g/mol. Its IUPAC name is 2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride.

Molecular Properties

Compound Name2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
PubChem CID162642784
Molecular FormulaC32H34Cl4N8O2
Molecular Weight704.49 g/mol
Exact Mass702.16
IUPAC Name2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(OCCCCOc4ccc(-c5nc6ccc(/C(N)=N/[H])cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C32H30N8O2.4ClH/c33-29(34)21-7-13-25-27(17-21)39-31(37-25)19-3-9-23(10-4-19)41-15-1-2-16-42-24-11-5-20(6-12-24)32-38-26-14-8-22(30(35)36)18-28(26)40-32;;;;/h3-14,17-18H,1-2,15-16H2,(H3,33,34)(H3,35,36)(H,37,39)(H,38,40);4*1H
InChIKeyADRCMNUIKDHGQW-UHFFFAOYSA-N
XLogP7.27
TPSA175.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.49
LogP ≤ 57.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide
CID 138648896
2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride
CID 42631062
2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide
CID 122219176
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
2-[5-[5-(4-carbamimidoylphenyl)furan-2-yl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 11990527
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)selenophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 146014497
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
CID 139912797
2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-benzimidazole-5-carboximidamide
CID 11709967
2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
CID 56656183

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
The IUPAC name of 2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride (CID 162642784) is 2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride.
What is the SMILES notation for 2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
The canonical SMILES for 2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride is Cl.Cl.Cl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(OCCCCOc4ccc(-c5nc6ccc(/C(N)=N/[H])cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
The InChIKey is ADRCMNUIKDHGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O2.4ClH/c33-29(34)21-7-13-25-27(17-21)39-31(37-25)19-3-9-23(10-4-19)41-15-1-2-16-42-24-11-5-20(6-12-24)32-38-26-14-8-22(30(35)36)18-28(26)40-32;;;;/h3-14,17-18H,1-2,15-16H2,(H3,33,34)(H3,35,36)(H,37,39)(H,38,40);4*1H.
What are the key properties of 2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride has a molecular weight of 704.49 g/mol, XLogP of 7.27, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride is sourced from PubChem (CID 162642784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).