2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride

C28H36Cl2N4O2 — CID 23655931

IUPAC2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2oc(CCCCCCCCCCc3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1
InChIInChI=1S/C28H34N4O2.2ClH/c29-27(30)19-11-13-25-21(15-19)17-23(33-25)9-7-5-3-1-2-4-6-8-10-24-18-22-16-20(28(31)32)12-14-26(22)34-24;;/h11-18H,1-10H2,(H3,29,30)(H3,31,32);2*1H
InChIKeyGEQOSKFQGSBMGW-UHFFFAOYSA-N
MW531.53 g/mol
LogP7.50
Rot. Bonds13

About 2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride

2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride (PubChem CID 23655931) has the molecular formula C28H36Cl2N4O2 and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride
PubChem CID23655931
Molecular FormulaC28H36Cl2N4O2
Molecular Weight531.53 g/mol
Exact Mass530.22
IUPAC Name2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2oc(CCCCCCCCCCc3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1
InChIInChI=1S/C28H34N4O2.2ClH/c29-27(30)19-11-13-25-21(15-19)17-23(33-25)9-7-5-3-1-2-4-6-8-10-24-18-22-16-20(28(31)32)12-14-26(22)34-24;;/h11-18H,1-10H2,(H3,29,30)(H3,31,32);2*1H
InChIKeyGEQOSKFQGSBMGW-UHFFFAOYSA-N
XLogP7.50
TPSA126.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride
CID 54601643
2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 69285029
2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride
CID 139605241
2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 45263195
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride
CID 69285026
N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide
CID 86055734
2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide
CID 45271930
2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
CID 54141238
2-[(1E,3E,5E)-6-(4-carbamimidoylphenyl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide
CID 6435281
dibenzofuran-2-carboximidamide;hydrochloride
CID 156828195
2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid
CID 139605230

Frequently Asked Questions

What is the IUPAC name of 2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
The IUPAC name of 2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride (CID 23655931) is 2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
The canonical SMILES for 2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2oc(CCCCCCCCCCc3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1.
What is the InChIKey of 2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
The InChIKey is GEQOSKFQGSBMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2.2ClH/c29-27(30)19-11-13-25-21(15-19)17-23(33-25)9-7-5-3-1-2-4-6-8-10-24-18-22-16-20(28(31)32)12-14-26(22)34-24;;/h11-18H,1-10H2,(H3,29,30)(H3,31,32);2*1H.
What are the key properties of 2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride has a molecular weight of 531.53 g/mol, XLogP of 7.50, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride is sourced from PubChem (CID 23655931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).