[(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium

C24H31ClNO+ — CID 8636432

IUPAC[(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium
SMILESCc1c(Cl)cccc1-c1ccc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)o1
InChIInChI=1S/C24H30ClNO/c1-15-21(4-3-5-22(15)25)23-7-6-20(27-23)14-26-16(2)24-11-17-8-18(12-24)10-19(9-17)13-24/h3-7,16-19,26H,8-14H2,1-2H3/p+1/t16-,17?,18?,19?,24?/m0/s1
InChIKeyZUYUVDSRNUEQRX-RNXZQOMOSA-O
MW384.97 g/mol
LogP5.58
Rot. Bonds5

About [(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium

[(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium (PubChem CID 8636432) has the molecular formula C24H31ClNO+ and a molecular weight of 384.97 g/mol. Its IUPAC name is [(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium
PubChem CID8636432
Molecular FormulaC24H31ClNO+
Molecular Weight384.97 g/mol
Exact Mass384.21
IUPAC Name[(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium
SMILESCc1c(Cl)cccc1-c1ccc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)o1
InChIInChI=1S/C24H30ClNO/c1-15-21(4-3-5-22(15)25)23-7-6-20(27-23)14-26-16(2)24-11-17-8-18(12-24)10-19(9-17)13-24/h3-7,16-19,26H,8-14H2,1-2H3/p+1/t16-,17?,18?,19?,24?/m0/s1
InChIKeyZUYUVDSRNUEQRX-RNXZQOMOSA-O
XLogP5.58
TPSA29.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.97
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium?
The IUPAC name of [(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium (CID 8636432) is [(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium.
What is the SMILES notation for [(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium?
The canonical SMILES for [(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium is Cc1c(Cl)cccc1-c1ccc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)o1.
What is the InChIKey of [(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium?
The InChIKey is ZUYUVDSRNUEQRX-RNXZQOMOSA-O. The full InChI is InChI=1S/C24H30ClNO/c1-15-21(4-3-5-22(15)25)23-7-6-20(27-23)14-26-16(2)24-11-17-8-18(12-24)10-19(9-17)13-24/h3-7,16-19,26H,8-14H2,1-2H3/p+1/t16-,17?,18?,19?,24?/m0/s1.
What are the key properties of [(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium?
[(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium has a molecular weight of 384.97 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium is sourced from PubChem (CID 8636432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).