dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium

C34H68NO2+ — CID 172690680

IUPACdodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
SMILESC=C(C)C(=O)OCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C34H68NO2/c1-6-9-12-15-18-19-20-21-24-27-30-35(28-25-22-16-13-10-7-2,29-26-23-17-14-11-8-3)31-32-37-34(36)33(4)5/h4,6-32H2,1-3,5H3/q+1
InChIKeyBQDPVQDZFCBCPE-UHFFFAOYSA-N
MW522.92 g/mol
LogP10.56
Rot. Bonds29

About dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium

dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium (PubChem CID 172690680) has the molecular formula C34H68NO2+ and a molecular weight of 522.92 g/mol. Its IUPAC name is dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium.

Molecular Properties

Compound Namedodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
PubChem CID172690680
Molecular FormulaC34H68NO2+
Molecular Weight522.92 g/mol
Exact Mass522.52
IUPAC Namedodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
SMILESC=C(C)C(=O)OCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C34H68NO2/c1-6-9-12-15-18-19-20-21-24-27-30-35(28-25-22-16-13-10-7-2,29-26-23-17-14-11-8-3)31-32-37-34(36)33(4)5/h4,6-32H2,1-3,5H3/q+1
InChIKeyBQDPVQDZFCBCPE-UHFFFAOYSA-N
XLogP10.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.92
LogP ≤ 510.56
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

diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 141375181
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
methane;nonyl 2-methylprop-2-enoate
CID 174847930
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170

Frequently Asked Questions

What is the IUPAC name of dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium?
The IUPAC name of dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium (CID 172690680) is dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium.
What is the SMILES notation for dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium?
The canonical SMILES for dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium is C=C(C)C(=O)OCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium?
The InChIKey is BQDPVQDZFCBCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68NO2/c1-6-9-12-15-18-19-20-21-24-27-30-35(28-25-22-16-13-10-7-2,29-26-23-17-14-11-8-3)31-32-37-34(36)33(4)5/h4,6-32H2,1-3,5H3/q+1.
What are the key properties of dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium?
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium has a molecular weight of 522.92 g/mol, XLogP of 10.56, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium is sourced from PubChem (CID 172690680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).