4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride

C23H32Cl2N2O — CID 122129951

IUPAC4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CCCCc1cccc(CCCC[NH3+])c1Cc1coc2ccccc12
InChIInChI=1S/C23H30N2O.2ClH/c24-14-5-3-8-18-10-7-11-19(9-4-6-15-25)22(18)16-20-17-26-23-13-2-1-12-21(20)23;;/h1-2,7,10-13,17H,3-6,8-9,14-16,24-25H2;2*1H
InChIKeyRTZOOGFHASEOGU-UHFFFAOYSA-N
MW423.43 g/mol
LogP-2.84
Rot. Bonds10

About 4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride

4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride (PubChem CID 122129951) has the molecular formula C23H32Cl2N2O and a molecular weight of 423.43 g/mol. Its IUPAC name is 4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride.

Molecular Properties

Compound Name4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride
PubChem CID122129951
Molecular FormulaC23H32Cl2N2O
Molecular Weight423.43 g/mol
Exact Mass422.19
IUPAC Name4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CCCCc1cccc(CCCC[NH3+])c1Cc1coc2ccccc12
InChIInChI=1S/C23H30N2O.2ClH/c24-14-5-3-8-18-10-7-11-19(9-4-6-15-25)22(18)16-20-17-26-23-13-2-1-12-21(20)23;;/h1-2,7,10-13,17H,3-6,8-9,14-16,24-25H2;2*1H
InChIKeyRTZOOGFHASEOGU-UHFFFAOYSA-N
XLogP-2.84
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 5-2.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran
CID 122129977
3-(naphthalen-1-ylmethyl)-1-benzofuran
CID 132539369
10-(1-benzofuran-3-yl)decan-1-amine
CID 152675893
3-(6-methoxyhexyl)-1-benzofuran
CID 67274703
3-[(2,6-dibutylphenyl)methyl]-6-(trifluoromethyl)-1-benzofuran
CID 122129960
4-(1-benzofuran-3-yl)butane-1-sulfonic acid
CID 18415274
10-(1-benzofuran-3-yl)decane-1-sulfonic acid
CID 18415200
2-amino-6-(1-benzofuran-3-yl)hexanoic acid
CID 112518542
4-(1-benzofuran-3-yl)butanehydrazide
CID 116843663
1-benzofuran-3-ylmethanesulfonic acid
CID 18415250
3-(cyclobutylmethyl)-1-benzofuran
CID 145054198
5-(1-benzofuran-3-yl)-N-methylpentanehydrazide
CID 116845280

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride?
The IUPAC name of 4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride (CID 122129951) is 4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride.
What is the SMILES notation for 4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride?
The canonical SMILES for 4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride is [Cl-].[Cl-].[NH3+]CCCCc1cccc(CCCC[NH3+])c1Cc1coc2ccccc12.
What is the InChIKey of 4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride?
The InChIKey is RTZOOGFHASEOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O.2ClH/c24-14-5-3-8-18-10-7-11-19(9-4-6-15-25)22(18)16-20-17-26-23-13-2-1-12-21(20)23;;/h1-2,7,10-13,17H,3-6,8-9,14-16,24-25H2;2*1H.
What are the key properties of 4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride?
4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride has a molecular weight of 423.43 g/mol, XLogP of -2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride is sourced from PubChem (CID 122129951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).