[4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide

C50H99IN2O8+2 — CID 173237812

IUPAC[4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(C[N+](C)(CCO)CCO)C(C[N+](C)(CCO)CCO)OC(=O)CCCCCCCC=CCCCCCCCC.I
InChIInChI=1S/C50H98N2O8.HI/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49(57)59-47(45-51(3,37-41-53)38-42-54)48(46-52(4,39-43-55)40-44-56)60-50(58)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,47-48,53-56H,5-18,23-46H2,1-4H3;1H/q+2;
InChIKeyPJAZWJRXXBHHGK-UHFFFAOYSA-N
MW983.25 g/mol
LogP10.37
Rot. Bonds45

About [4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide

[4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide (PubChem CID 173237812) has the molecular formula C50H99IN2O8+2 and a molecular weight of 983.25 g/mol. Its IUPAC name is [4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide.

Molecular Properties

Compound Name[4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide
PubChem CID173237812
Molecular FormulaC50H99IN2O8+2
Molecular Weight983.25 g/mol
Exact Mass982.64
IUPAC Name[4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(C[N+](C)(CCO)CCO)C(C[N+](C)(CCO)CCO)OC(=O)CCCCCCCC=CCCCCCCCC.I
InChIInChI=1S/C50H98N2O8.HI/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49(57)59-47(45-51(3,37-41-53)38-42-54)48(46-52(4,39-43-55)40-44-56)60-50(58)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,47-48,53-56H,5-18,23-46H2,1-4H3;1H/q+2;
InChIKeyPJAZWJRXXBHHGK-UHFFFAOYSA-N
XLogP10.37
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.25
LogP ≤ 510.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide with MolForge

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Related Compounds

2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride
CID 85165737
3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium
CID 140540706
2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
CID 175883266
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
[1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate
CID 176591813
[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate
CID 76724276
(3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate
CID 90974122
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
CID 6912877
2-hydroxyethyl-bis(icos-9-enyl)-methylazanium
CID 173220968
[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate
CID 75124258

Frequently Asked Questions

What is the IUPAC name of [4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide?
The IUPAC name of [4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide (CID 173237812) is [4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide.
What is the SMILES notation for [4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide?
The canonical SMILES for [4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide is CCCCCCCCC=CCCCCCCCC(=O)OC(C[N+](C)(CCO)CCO)C(C[N+](C)(CCO)CCO)OC(=O)CCCCCCCC=CCCCCCCCC.I.
What is the InChIKey of [4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide?
The InChIKey is PJAZWJRXXBHHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98N2O8.HI/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49(57)59-47(45-51(3,37-41-53)38-42-54)48(46-52(4,39-43-55)40-44-56)60-50(58)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,47-48,53-56H,5-18,23-46H2,1-4H3;1H/q+2;.
What are the key properties of [4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide?
[4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide has a molecular weight of 983.25 g/mol, XLogP of 10.37, 45 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide is sourced from PubChem (CID 173237812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).