(4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C29H50NO2+ — CID 3023415

IUPAC(4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](CC)(CC)Cc1ccc(CCCCCCCCCCCC)cc1
InChIInChI=1S/C29H50NO2/c1-6-9-10-11-12-13-14-15-16-17-18-27-19-21-28(22-20-27)25-30(7-2,8-3)23-24-32-29(31)26(4)5/h19-22H,4,6-18,23-25H2,1-3,5H3/q+1
InChIKeyKWEPBEXPEYJYFI-UHFFFAOYSA-N
MW444.72 g/mol
LogP7.63
Rot. Bonds19

About (4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

(4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 3023415) has the molecular formula C29H50NO2+ and a molecular weight of 444.72 g/mol. Its IUPAC name is (4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Name(4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID3023415
Molecular FormulaC29H50NO2+
Molecular Weight444.72 g/mol
Exact Mass444.38
IUPAC Name(4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](CC)(CC)Cc1ccc(CCCCCCCCCCCC)cc1
InChIInChI=1S/C29H50NO2/c1-6-9-10-11-12-13-14-15-16-17-18-27-19-21-28(22-20-27)25-30(7-2,8-3)23-24-32-29(31)26(4)5/h19-22H,4,6-18,23-25H2,1-3,5H3/q+1
InChIKeyKWEPBEXPEYJYFI-UHFFFAOYSA-N
XLogP7.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.72
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride
CID 87839799
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
butyl 2-(4-nonylphenoxy)prop-2-enoate
CID 175544092
octatetracontyl 2-methylprop-2-enoate
CID 141233444

Frequently Asked Questions

What is the IUPAC name of (4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of (4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 3023415) is (4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for (4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for (4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCC[N+](CC)(CC)Cc1ccc(CCCCCCCCCCCC)cc1.
What is the InChIKey of (4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is KWEPBEXPEYJYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50NO2/c1-6-9-10-11-12-13-14-15-16-17-18-27-19-21-28(22-20-27)25-30(7-2,8-3)23-24-32-29(31)26(4)5/h19-22H,4,6-18,23-25H2,1-3,5H3/q+1.
What are the key properties of (4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
(4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 444.72 g/mol, XLogP of 7.63, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 3023415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).