2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C30H57N3O10P+3 — CID 139511941

IUPAC2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCOP(=O)(OCC[N+](C)(C)CCOC(=O)C(=C)C)OCC[N+](C)(C)CCOC(=O)C(=C)C
InChIInChI=1S/C30H57N3O10P/c1-25(2)28(34)38-19-13-31(7,8)16-22-41-44(37,42-23-17-32(9,10)14-20-39-29(35)26(3)4)43-24-18-33(11,12)15-21-40-30(36)27(5)6/h1,3,5,13-24H2,2,4,6-12H3/q+3
InChIKeyOTXHHQUSYMALTG-UHFFFAOYSA-N
MW650.77 g/mol
LogP2.73
Rot. Bonds24

About 2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 139511941) has the molecular formula C30H57N3O10P+3 and a molecular weight of 650.77 g/mol. Its IUPAC name is 2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Name2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID139511941
Molecular FormulaC30H57N3O10P+3
Molecular Weight650.77 g/mol
Exact Mass650.38
IUPAC Name2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCOP(=O)(OCC[N+](C)(C)CCOC(=O)C(=C)C)OCC[N+](C)(C)CCOC(=O)C(=C)C
InChIInChI=1S/C30H57N3O10P/c1-25(2)28(34)38-19-13-31(7,8)16-22-41-44(37,42-23-17-32(9,10)14-20-39-29(35)26(3)4)43-24-18-33(11,12)15-21-40-30(36)27(5)6/h1,3,5,13-24H2,2,4,6-12H3/q+3
InChIKeyOTXHHQUSYMALTG-UHFFFAOYSA-N
XLogP2.73
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.77
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy(2-methoxyethoxy)phosphoryl]oxyethyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 89310948
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
2-(2-methylprop-2-enoyloxy)ethyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 168739596
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489
butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 139894446
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
2-dimethylphosphoryloxyethyl 2-methylprop-2-enoate
CID 54281312
chloroethane;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 19391993
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 147748302
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide
CID 88686669
2-[bis[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryloxy-hydroxyphosphoryl]oxyethyl 2-methylprop-2-enoate
CID 87608005
2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-dimethyl-methyliodanuidylazanium
CID 177020326

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of 2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 139511941) is 2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for 2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for 2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCC[N+](C)(C)CCOP(=O)(OCC[N+](C)(C)CCOC(=O)C(=C)C)OCC[N+](C)(C)CCOC(=O)C(=C)C.
What is the InChIKey of 2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is OTXHHQUSYMALTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N3O10P/c1-25(2)28(34)38-19-13-31(7,8)16-22-41-44(37,42-23-17-32(9,10)14-20-39-29(35)26(3)4)43-24-18-33(11,12)15-21-40-30(36)27(5)6/h1,3,5,13-24H2,2,4,6-12H3/q+3.
What are the key properties of 2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 650.77 g/mol, XLogP of 2.73, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 139511941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).