tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium

C22H41N10O2+ — CID 132938447

IUPACtris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium
SMILESC=C(C)C(=O)OCCCCCCCCCCCC[N+](CCN=[N+]=[N-])(CCN=[N+]=[N-])CCN=[N+]=[N-]
InChIInChI=1S/C22H41N10O2/c1-21(2)22(33)34-20-12-10-8-6-4-3-5-7-9-11-16-32(17-13-26-29-23,18-14-27-30-24)19-15-28-31-25/h1,3-20H2,2H3/q+1
InChIKeyNJUGPOSOWSUJPE-UHFFFAOYSA-N
MW477.64 g/mol
LogP6.75
Rot. Bonds23

About tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium

tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium (PubChem CID 132938447) has the molecular formula C22H41N10O2+ and a molecular weight of 477.64 g/mol. Its IUPAC name is tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium.

Molecular Properties

Compound Nametris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium
PubChem CID132938447
Molecular FormulaC22H41N10O2+
Molecular Weight477.64 g/mol
Exact Mass477.34
IUPAC Nametris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium
SMILESC=C(C)C(=O)OCCCCCCCCCCCC[N+](CCN=[N+]=[N-])(CCN=[N+]=[N-])CCN=[N+]=[N-]
InChIInChI=1S/C22H41N10O2/c1-21(2)22(33)34-20-12-10-8-6-4-3-5-7-9-11-16-32(17-13-26-29-23,18-14-27-30-24)19-15-28-31-25/h1,3-20H2,2H3/q+1
InChIKeyNJUGPOSOWSUJPE-UHFFFAOYSA-N
XLogP6.75
TPSA172.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.64
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
octatetracontyl 2-methylprop-2-enoate
CID 141233444
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
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
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
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591

Frequently Asked Questions

What is the IUPAC name of tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium?
The IUPAC name of tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium (CID 132938447) is tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium.
What is the SMILES notation for tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium?
The canonical SMILES for tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium is C=C(C)C(=O)OCCCCCCCCCCCC[N+](CCN=[N+]=[N-])(CCN=[N+]=[N-])CCN=[N+]=[N-].
What is the InChIKey of tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium?
The InChIKey is NJUGPOSOWSUJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N10O2/c1-21(2)22(33)34-20-12-10-8-6-4-3-5-7-9-11-16-32(17-13-26-29-23,18-14-27-30-24)19-15-28-31-25/h1,3-20H2,2H3/q+1.
What are the key properties of tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium?
tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium has a molecular weight of 477.64 g/mol, XLogP of 6.75, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-azidoethyl)-[12-(2-methylprop-2-enoyloxy)dodecyl]azanium is sourced from PubChem (CID 132938447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).