diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium

C25H48NO2+ — CID 91040046

IUPACdiethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium
SMILESC=CC(=O)OC(C)CC(C)(C)CC=C(C)CC(C)(C)CC(C)[N+](C)(CC)CC
InChIInChI=1S/C25H48NO2/c1-12-23(27)28-22(6)19-24(7,8)16-15-20(4)17-25(9,10)18-21(5)26(11,13-2)14-3/h12,15,21-22H,1,13-14,16-19H2,2-11H3/q+1
InChIKeyGCECZJISZGYACC-UHFFFAOYSA-N
MW394.66 g/mol
LogP6.54
Rot. Bonds13

About diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium

diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium (PubChem CID 91040046) has the molecular formula C25H48NO2+ and a molecular weight of 394.66 g/mol. Its IUPAC name is diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium.

Molecular Properties

Compound Namediethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium
PubChem CID91040046
Molecular FormulaC25H48NO2+
Molecular Weight394.66 g/mol
Exact Mass394.37
IUPAC Namediethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium
SMILESC=CC(=O)OC(C)CC(C)(C)CC=C(C)CC(C)(C)CC(C)[N+](C)(CC)CC
InChIInChI=1S/C25H48NO2/c1-12-23(27)28-22(6)19-24(7,8)16-15-20(4)17-25(9,10)18-21(5)26(11,13-2)14-3/h12,15,21-22H,1,13-14,16-19H2,2-11H3/q+1
InChIKeyGCECZJISZGYACC-UHFFFAOYSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.66
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate
CID 57276190
ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide
CID 141243009
(4-amino-4-ethylhexan-2-yl) prop-2-enoate
CID 175405192
tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 175422863
CID 172734708
CID 172734708
2-ethyl-4-prop-2-enoyloxy-2-(2-prop-2-enoyloxypropyl)pentanoate;rubidium(1+)
CID 141469617
4-methylpent-4-en-2-yl prop-2-enoate
CID 102248237
magnesium bis(4-prop-2-enoyloxy-2-(2-prop-2-enoyloxypropyl)-2-propylpentanoate)
CID 141469581
dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 174865877
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
sodium 4-oxobutan-2-yl prop-2-enoate
CID 161109002
triethyl(2-prop-2-enoyloxypropan-2-yl)azanium chloride
CID 161382669

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium?
The IUPAC name of diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium (CID 91040046) is diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium.
What is the SMILES notation for diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium?
The canonical SMILES for diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium is C=CC(=O)OC(C)CC(C)(C)CC=C(C)CC(C)(C)CC(C)[N+](C)(CC)CC.
What is the InChIKey of diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium?
The InChIKey is GCECZJISZGYACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48NO2/c1-12-23(27)28-22(6)19-24(7,8)16-15-20(4)17-25(9,10)18-21(5)26(11,13-2)14-3/h12,15,21-22H,1,13-14,16-19H2,2-11H3/q+1.
What are the key properties of diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium?
diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium has a molecular weight of 394.66 g/mol, XLogP of 6.54, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium is sourced from PubChem (CID 91040046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).