[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium

C18H25ClN+ — CID 7428300

IUPAC[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium
SMILESC[C@H]([NH3+])C12C[C@@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2
InChIInChI=1S/C18H24ClN/c1-12(20)17-7-13-6-14(8-17)10-18(9-13,11-17)15-2-4-16(19)5-3-15/h2-5,12-14H,6-11,20H2,1H3/p+1/t12-,13-,14+,17?,18?/m0/s1
InChIKeyLVLNLBXCIHLMQX-SHEHLUNASA-O
MW290.86 g/mol
LogP3.81
Rot. Bonds2

About [(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium

[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium (PubChem CID 7428300) has the molecular formula C18H25ClN+ and a molecular weight of 290.86 g/mol. Its IUPAC name is [(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium
PubChem CID7428300
Molecular FormulaC18H25ClN+
Molecular Weight290.86 g/mol
Exact Mass290.17
IUPAC Name[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium
SMILESC[C@H]([NH3+])C12C[C@@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2
InChIInChI=1S/C18H24ClN/c1-12(20)17-7-13-6-14(8-17)10-18(9-13,11-17)15-2-4-16(19)5-3-15/h2-5,12-14H,6-11,20H2,1H3/p+1/t12-,13-,14+,17?,18?/m0/s1
InChIKeyLVLNLBXCIHLMQX-SHEHLUNASA-O
XLogP3.81
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.86
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium?
The IUPAC name of [(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium (CID 7428300) is [(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium.
What is the SMILES notation for [(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium?
The canonical SMILES for [(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium is C[C@H]([NH3+])C12C[C@@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2.
What is the InChIKey of [(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium?
The InChIKey is LVLNLBXCIHLMQX-SHEHLUNASA-O. The full InChI is InChI=1S/C18H24ClN/c1-12(20)17-7-13-6-14(8-17)10-18(9-13,11-17)15-2-4-16(19)5-3-15/h2-5,12-14H,6-11,20H2,1H3/p+1/t12-,13-,14+,17?,18?/m0/s1.
What are the key properties of [(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium?
[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium has a molecular weight of 290.86 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium is sourced from PubChem (CID 7428300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).