[(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium

C24H43N2O2+ — CID 166445854

IUPAC[(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium
SMILESCCOC(=O)/C(C)=C\N[C@H](C[NH+](C(C)C)C(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H42N2O2/c1-7-28-23(27)18(6)14-25-22(15-26(16(2)3)17(4)5)24-11-19-8-20(12-24)10-21(9-19)13-24/h14,16-17,19-22,25H,7-13,15H2,1-6H3/p+1/b18-14-/t19?,20?,21?,22-,24?/m1/s1
InChIKeyWMTFBDIIVDELRC-VKEHTWQFSA-O
MW391.62 g/mol
LogP3.33
Rot. Bonds9

About [(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium

[(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium (PubChem CID 166445854) has the molecular formula C24H43N2O2+ and a molecular weight of 391.62 g/mol. Its IUPAC name is [(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium
PubChem CID166445854
Molecular FormulaC24H43N2O2+
Molecular Weight391.62 g/mol
Exact Mass391.33
IUPAC Name[(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium
SMILESCCOC(=O)/C(C)=C\N[C@H](C[NH+](C(C)C)C(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H42N2O2/c1-7-28-23(27)18(6)14-25-22(15-26(16(2)3)17(4)5)24-11-19-8-20(12-24)10-21(9-19)13-24/h14,16-17,19-22,25H,7-13,15H2,1-6H3/p+1/b18-14-/t19?,20?,21?,22-,24?/m1/s1
InChIKeyWMTFBDIIVDELRC-VKEHTWQFSA-O
XLogP3.33
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.62
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium?
The IUPAC name of [(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium (CID 166445854) is [(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium.
What is the SMILES notation for [(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium?
The canonical SMILES for [(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium is CCOC(=O)/C(C)=C\N[C@H](C[NH+](C(C)C)C(C)C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium?
The InChIKey is WMTFBDIIVDELRC-VKEHTWQFSA-O. The full InChI is InChI=1S/C24H42N2O2/c1-7-28-23(27)18(6)14-25-22(15-26(16(2)3)17(4)5)24-11-19-8-20(12-24)10-21(9-19)13-24/h14,16-17,19-22,25H,7-13,15H2,1-6H3/p+1/b18-14-/t19?,20?,21?,22-,24?/m1/s1.
What are the key properties of [(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium?
[(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium has a molecular weight of 391.62 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium is sourced from PubChem (CID 166445854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).