(2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium

C28H48NO2+ — CID 6434710

IUPAC(2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium
SMILESCCCCCCCCCCOC(=O)C[N+](CC)(CC)C/C=C(\C)Cc1ccc(C)cc1
InChIInChI=1S/C28H48NO2/c1-6-9-10-11-12-13-14-15-22-31-28(30)24-29(7-2,8-3)21-20-26(5)23-27-18-16-25(4)17-19-27/h16-20H,6-15,21-24H2,1-5H3/q+1/b26-20+
InChIKeyCZJREDVPSJHAKT-LHLOQNFPSA-N
MW430.70 g/mol
LogP7.02
Rot. Bonds17

About (2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium

(2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium (PubChem CID 6434710) has the molecular formula C28H48NO2+ and a molecular weight of 430.70 g/mol. Its IUPAC name is (2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium.

Molecular Properties

Compound Name(2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium
PubChem CID6434710
Molecular FormulaC28H48NO2+
Molecular Weight430.70 g/mol
Exact Mass430.37
IUPAC Name(2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium
SMILESCCCCCCCCCCOC(=O)C[N+](CC)(CC)C/C=C(\C)Cc1ccc(C)cc1
InChIInChI=1S/C28H48NO2/c1-6-9-10-11-12-13-14-15-22-31-28(30)24-29(7-2,8-3)21-20-26(5)23-27-18-16-25(4)17-19-27/h16-20H,6-15,21-24H2,1-5H3/q+1/b26-20+
InChIKeyCZJREDVPSJHAKT-LHLOQNFPSA-N
XLogP7.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium
CID 6434708
[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride
CID 6526575
decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446359
(2-decoxy-2-oxoethyl)-triethylazanium
CID 3090772
(2-decoxy-2-oxoethyl)-triethylazanium chloride
CID 12573194
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
tributyl-(2-dodecoxy-2-oxoethyl)azanium
CID 3654865
octyl 2-[1-[(E)-3-methyl-4-[4-[4-[(E)-2-methyl-4-[1-(2-octoxy-2-oxoethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446238
hexyl 2-[1-[(Z)-4-[4-[4-[(Z)-4-[1-(2-hexoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
CID 24842813
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
heptyl 2-[1-[(Z)-4-[4-[4-[(Z)-4-[1-(2-heptoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride
CID 24842810

Frequently Asked Questions

What is the IUPAC name of (2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium?
The IUPAC name of (2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium (CID 6434710) is (2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium.
What is the SMILES notation for (2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium?
The canonical SMILES for (2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium is CCCCCCCCCCOC(=O)C[N+](CC)(CC)C/C=C(\C)Cc1ccc(C)cc1.
What is the InChIKey of (2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium?
The InChIKey is CZJREDVPSJHAKT-LHLOQNFPSA-N. The full InChI is InChI=1S/C28H48NO2/c1-6-9-10-11-12-13-14-15-22-31-28(30)24-29(7-2,8-3)21-20-26(5)23-27-18-16-25(4)17-19-27/h16-20H,6-15,21-24H2,1-5H3/q+1/b26-20+.
What are the key properties of (2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium?
(2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium has a molecular weight of 430.70 g/mol, XLogP of 7.02, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium is sourced from PubChem (CID 6434710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).