[(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium

C15H30N2+2 — CID 7282714

IUPAC[(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium
SMILESCCC[C@H]([NH3+])C12C[C@@H]3C[C@@H](CC(C[NH3+])(C3)C1)C2
InChIInChI=1S/C15H28N2/c1-2-3-13(17)15-7-11-4-12(8-15)6-14(5-11,9-15)10-16/h11-13H,2-10,16-17H2,1H3/p+2/t11-,12+,13-,14?,15?/m0/s1
InChIKeyWIRGLDXYFVCGGN-SORZLVKCSA-P
MW238.42 g/mol
LogP1.23
Rot. Bonds4

About [(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium

[(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium (PubChem CID 7282714) has the molecular formula C15H30N2+2 and a molecular weight of 238.42 g/mol. Its IUPAC name is [(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium.

Molecular Properties

Compound Name[(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium
PubChem CID7282714
Molecular FormulaC15H30N2+2
Molecular Weight238.42 g/mol
Exact Mass238.24
IUPAC Name[(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium
SMILESCCC[C@H]([NH3+])C12C[C@@H]3C[C@@H](CC(C[NH3+])(C3)C1)C2
InChIInChI=1S/C15H28N2/c1-2-3-13(17)15-7-11-4-12(8-15)6-14(5-11,9-15)10-16/h11-13H,2-10,16-17H2,1H3/p+2/t11-,12+,13-,14?,15?/m0/s1
InChIKeyWIRGLDXYFVCGGN-SORZLVKCSA-P
XLogP1.23
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium?
The IUPAC name of [(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium (CID 7282714) is [(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium.
What is the SMILES notation for [(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium?
The canonical SMILES for [(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium is CCC[C@H]([NH3+])C12C[C@@H]3C[C@@H](CC(C[NH3+])(C3)C1)C2.
What is the InChIKey of [(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium?
The InChIKey is WIRGLDXYFVCGGN-SORZLVKCSA-P. The full InChI is InChI=1S/C15H28N2/c1-2-3-13(17)15-7-11-4-12(8-15)6-14(5-11,9-15)10-16/h11-13H,2-10,16-17H2,1H3/p+2/t11-,12+,13-,14?,15?/m0/s1.
What are the key properties of [(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium?
[(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium has a molecular weight of 238.42 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-[(1S)-1-azaniumylbutyl]-1-adamantyl]methylazanium is sourced from PubChem (CID 7282714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).