[5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium

C16H23BrN2O2+2 — CID 7425197

IUPAC[5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium
SMILESC[C@@H](O)C[NH2+]CC[NH2+]Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H21BrN2O2/c1-12(20)10-18-8-9-19-11-15-6-7-16(21-15)13-2-4-14(17)5-3-13/h2-7,12,18-20H,8-11H2,1H3/p+2/t12-/m1/s1
InChIKeyJKFDGIPIGNPEJM-GFCCVEGCSA-P
MW355.28 g/mol
LogP0.72
Rot. Bonds8

About [5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium

[5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium (PubChem CID 7425197) has the molecular formula C16H23BrN2O2+2 and a molecular weight of 355.28 g/mol. Its IUPAC name is [5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium.

Molecular Properties

Compound Name[5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium
PubChem CID7425197
Molecular FormulaC16H23BrN2O2+2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name[5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium
SMILESC[C@@H](O)C[NH2+]CC[NH2+]Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H21BrN2O2/c1-12(20)10-18-8-9-19-11-15-6-7-16(21-15)13-2-4-14(17)5-3-13/h2-7,12,18-20H,8-11H2,1H3/p+2/t12-/m1/s1
InChIKeyJKFDGIPIGNPEJM-GFCCVEGCSA-P
XLogP0.72
TPSA66.59 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium with MolForge

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Related Compounds

[(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium
CID 8637015
[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl-[(2R)-2-hydroxypropyl]azanium
CID 7450436
benzyl-[[5-(4-bromophenyl)furan-2-yl]methyl]azanium
CID 8622876
[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-[(2S)-2-hydroxypropyl]azanium
CID 7425278
1-[[5-(4-bromophenyl)furan-2-yl]methyl-methylamino]propan-2-ol
CID 62334158
[5-(4-bromophenyl)furan-2-yl]methyl-[(1R)-1-phenylethyl]azanium
CID 8622897
[5-(3-chlorophenyl)furan-2-yl]methyl-[(2R)-2-hydroxypropyl]azanium
CID 7380206
(4-bromophenyl)methyl-[(2R)-2-hydroxypropyl]azanium
CID 7827918
(1S)-1-[5-(4-bromophenyl)furan-2-yl]ethanol
CID 102192437
N-[[5-(4-bromophenyl)furan-2-yl]methyl]butan-2-amine
CID 4723768
3-[[5-(4-bromophenyl)furan-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66103561
[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
CID 7263979

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium?
The IUPAC name of [5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium (CID 7425197) is [5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium.
What is the SMILES notation for [5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium?
The canonical SMILES for [5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium is C[C@@H](O)C[NH2+]CC[NH2+]Cc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of [5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium?
The InChIKey is JKFDGIPIGNPEJM-GFCCVEGCSA-P. The full InChI is InChI=1S/C16H21BrN2O2/c1-12(20)10-18-8-9-19-11-15-6-7-16(21-15)13-2-4-14(17)5-3-13/h2-7,12,18-20H,8-11H2,1H3/p+2/t12-/m1/s1.
What are the key properties of [5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium?
[5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium has a molecular weight of 355.28 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(2R)-2-hydroxypropyl]azaniumyl]ethyl]azanium is sourced from PubChem (CID 7425197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).