[5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium

C23H28Cl2NO+ — CID 8622297

IUPAC[5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium
SMILESC[C@]12CC3CC([NH2+]Cc4ccc(-c5cc(Cl)ccc5Cl)o4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C23H27Cl2NO/c1-21-8-15-9-22(2,12-21)14-23(10-15,13-21)26-11-17-4-6-20(27-17)18-7-16(24)3-5-19(18)25/h3-7,15,26H,8-14H2,1-2H3/p+1/t15?,21-,22+,23?
InChIKeyLENYWLFHHLGXLO-TURSSXEVSA-O
MW405.39 g/mol
LogP6.07
Rot. Bonds4

About [5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium

[5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium (PubChem CID 8622297) has the molecular formula C23H28Cl2NO+ and a molecular weight of 405.39 g/mol. Its IUPAC name is [5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium.

Molecular Properties

Compound Name[5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium
PubChem CID8622297
Molecular FormulaC23H28Cl2NO+
Molecular Weight405.39 g/mol
Exact Mass404.15
IUPAC Name[5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium
SMILESC[C@]12CC3CC([NH2+]Cc4ccc(-c5cc(Cl)ccc5Cl)o4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C23H27Cl2NO/c1-21-8-15-9-22(2,12-21)14-23(10-15,13-21)26-11-17-4-6-20(27-17)18-7-16(24)3-5-19(18)25/h3-7,15,26H,8-14H2,1-2H3/p+1/t15?,21-,22+,23?
InChIKeyLENYWLFHHLGXLO-TURSSXEVSA-O
XLogP6.07
TPSA29.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.39
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium with MolForge

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Related Compounds

[5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium
CID 8622786
[5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium
CID 7425147
[5-(2,5-dichlorophenyl)furan-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
CID 8622324
[5-(2,5-dichlorophenyl)furan-2-yl]methyl-(3-ethoxypropyl)azanium
CID 8622342
1-[5-(2,5-dichlorophenyl)furan-2-yl]-N-methylpropan-2-amine
CID 63084440
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 4723557
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine
CID 17056154
2-(2,5-dichlorophenyl)-5-methylfuran;ethane
CID 143821579
[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium
CID 8622776
cyclooctyl-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]azanium
CID 8637118
[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium
CID 8637590
3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid
CID 167927597

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium?
The IUPAC name of [5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium (CID 8622297) is [5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium.
What is the SMILES notation for [5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium?
The canonical SMILES for [5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium is C[C@]12CC3CC([NH2+]Cc4ccc(-c5cc(Cl)ccc5Cl)o4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of [5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium?
The InChIKey is LENYWLFHHLGXLO-TURSSXEVSA-O. The full InChI is InChI=1S/C23H27Cl2NO/c1-21-8-15-9-22(2,12-21)14-23(10-15,13-21)26-11-17-4-6-20(27-17)18-7-16(24)3-5-19(18)25/h3-7,15,26H,8-14H2,1-2H3/p+1/t15?,21-,22+,23?.
What are the key properties of [5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium?
[5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium has a molecular weight of 405.39 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium is sourced from PubChem (CID 8622297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).