benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium

C18H28N2O+2 — CID 171442393

IUPACbenzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium
SMILESCc1cc(C[NH+](CC[NH+](C)C)Cc2ccccc2)oc1C
InChIInChI=1S/C18H26N2O/c1-15-12-18(21-16(15)2)14-20(11-10-19(3)4)13-17-8-6-5-7-9-17/h5-9,12H,10-11,13-14H2,1-4H3/p+2
InChIKeySKDPBWHXHJVHLH-UHFFFAOYSA-P
MW288.44 g/mol
LogP0.63
Rot. Bonds7

About benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium

benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium (PubChem CID 171442393) has the molecular formula C18H28N2O+2 and a molecular weight of 288.44 g/mol. Its IUPAC name is benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium.

Molecular Properties

Compound Namebenzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium
PubChem CID171442393
Molecular FormulaC18H28N2O+2
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Namebenzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium
SMILESCc1cc(C[NH+](CC[NH+](C)C)Cc2ccccc2)oc1C
InChIInChI=1S/C18H26N2O/c1-15-12-18(21-16(15)2)14-20(11-10-19(3)4)13-17-8-6-5-7-9-17/h5-9,12H,10-11,13-14H2,1-4H3/p+2
InChIKeySKDPBWHXHJVHLH-UHFFFAOYSA-P
XLogP0.63
TPSA22.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium
CID 6962952
benzyl-[(5-methylfuran-2-yl)methyl]-(2-phenylethyl)azanium
CID 7318686
(4,5-dimethylfuran-2-yl)methanamine;ethane
CID 142883143
dimethyl(2-phenylethyl)azanium iodide
CID 172779619
(4,5-dimethylfuran-2-yl)methanamine;2-methylpropane
CID 142883277
2-(4,5-dimethylfuran-2-yl)acetic acid
CID 21260728
bis[3-(dimethylazaniumyl)propyl]-(3-phenylpropyl)azanium
CID 7047061
benzyl(dimethyl)azanium phenoxide
CID 88771722
benzyl-di(nonyl)azanium chloride
CID 139949788
N-benzyl-N,4,5-trimethylfuran-2-carboxamide
CID 110697616
dimethyl(9-phenylnonyl)azanium dichloride
CID 87468123
dimethyl(14-phenyltetradecyl)azanium chloride
CID 70621589

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium?
The IUPAC name of benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium (CID 171442393) is benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium.
What is the SMILES notation for benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium?
The canonical SMILES for benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium is Cc1cc(C[NH+](CC[NH+](C)C)Cc2ccccc2)oc1C.
What is the InChIKey of benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium?
The InChIKey is SKDPBWHXHJVHLH-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H26N2O/c1-15-12-18(21-16(15)2)14-20(11-10-19(3)4)13-17-8-6-5-7-9-17/h5-9,12H,10-11,13-14H2,1-4H3/p+2.
What are the key properties of benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium?
benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium has a molecular weight of 288.44 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium is sourced from PubChem (CID 171442393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).