[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium

C23H29ClNO+ — CID 8622776

IUPAC[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium
SMILESC[C@@H]([NH2+]Cc1ccc(-c2cccc(Cl)c2)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28ClNO/c1-15(23-11-16-7-17(12-23)9-18(8-16)13-23)25-14-21-5-6-22(26-21)19-3-2-4-20(24)10-19/h2-6,10,15-18,25H,7-9,11-14H2,1H3/p+1/t15-,16?,17?,18?,23?/m1/s1
InChIKeyINAAQPQRHSELAX-LRYXAPPNSA-O
MW370.94 g/mol
LogP5.27
Rot. Bonds5

About [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium

[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium (PubChem CID 8622776) has the molecular formula C23H29ClNO+ and a molecular weight of 370.94 g/mol. Its IUPAC name is [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium
PubChem CID8622776
Molecular FormulaC23H29ClNO+
Molecular Weight370.94 g/mol
Exact Mass370.19
IUPAC Name[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium
SMILESC[C@@H]([NH2+]Cc1ccc(-c2cccc(Cl)c2)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28ClNO/c1-15(23-11-16-7-17(12-23)9-18(8-16)13-23)25-14-21-5-6-22(26-21)19-3-2-4-20(24)10-19/h2-6,10,15-18,25H,7-9,11-14H2,1H3/p+1/t15-,16?,17?,18?,23?/m1/s1
InChIKeyINAAQPQRHSELAX-LRYXAPPNSA-O
XLogP5.27
TPSA29.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.94
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium?
The IUPAC name of [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium (CID 8622776) is [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium.
What is the SMILES notation for [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium?
The canonical SMILES for [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium is C[C@@H]([NH2+]Cc1ccc(-c2cccc(Cl)c2)o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium?
The InChIKey is INAAQPQRHSELAX-LRYXAPPNSA-O. The full InChI is InChI=1S/C23H28ClNO/c1-15(23-11-16-7-17(12-23)9-18(8-16)13-23)25-14-21-5-6-22(26-21)19-3-2-4-20(24)10-19/h2-6,10,15-18,25H,7-9,11-14H2,1H3/p+1/t15-,16?,17?,18?,23?/m1/s1.
What are the key properties of [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium?
[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium has a molecular weight of 370.94 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium is sourced from PubChem (CID 8622776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).