[2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium

C75H150NO3+ — CID 175405984

IUPAC[2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCC)(C[N+](C)(C)CCO)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C75H150NO3/c1-7-11-15-19-23-27-31-35-39-41-45-49-53-57-61-65-71-78-74(67-63-59-55-51-47-43-37-33-29-25-21-17-13-9-3)75(73-76(5,6)69-70-77,68-64-60-56-52-48-44-38-34-30-26-22-18-14-10-4)79-72-66-62-58-54-50-46-42-40-36-32-28-24-20-16-12-8-2/h35-36,39-40,74,77H,7-34,37-38,41-73H2,1-6H3/q+1/b39-35-,40-36-
InChIKeyKOXNZKYJYLMIBE-OVTCTGMWSA-N
MW1114.03 g/mol
LogP25.01
Rot. Bonds69

About [2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium

[2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium (PubChem CID 175405984) has the molecular formula C75H150NO3+ and a molecular weight of 1114.03 g/mol. Its IUPAC name is [2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name[2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium
PubChem CID175405984
Molecular FormulaC75H150NO3+
Molecular Weight1114.03 g/mol
Exact Mass1113.16
IUPAC Name[2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCC)(C[N+](C)(C)CCO)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C75H150NO3/c1-7-11-15-19-23-27-31-35-39-41-45-49-53-57-61-65-71-78-74(67-63-59-55-51-47-43-37-33-29-25-21-17-13-9-3)75(73-76(5,6)69-70-77,68-64-60-56-52-48-44-38-34-30-26-22-18-14-10-4)79-72-66-62-58-54-50-46-42-40-36-32-28-24-20-16-12-8-2/h35-36,39-40,74,77H,7-34,37-38,41-73H2,1-6H3/q+1/b39-35-,40-36-
InChIKeyKOXNZKYJYLMIBE-OVTCTGMWSA-N
XLogP25.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds69
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.03
LogP ≤ 525.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide
CID 175210993
2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 87298690
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
titanium;1,1,2-triheptoxyheptan-1-ol
CID 88526182
3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium
CID 140540706
2-hydroxyethyl-bis(icos-9-enyl)-methylazanium
CID 173220968
bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
CID 6912877
bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride
CID 173035209
2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
CID 71811919
1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide
CID 146224934
3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol
CID 173349308

Frequently Asked Questions

What is the IUPAC name of [2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of [2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium (CID 175405984) is [2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for [2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for [2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium is CCCCCCCC/C=C\CCCCCCCCOC(CCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCC)(C[N+](C)(C)CCO)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is KOXNZKYJYLMIBE-OVTCTGMWSA-N. The full InChI is InChI=1S/C75H150NO3/c1-7-11-15-19-23-27-31-35-39-41-45-49-53-57-61-65-71-78-74(67-63-59-55-51-47-43-37-33-29-25-21-17-13-9-3)75(73-76(5,6)69-70-77,68-64-60-56-52-48-44-38-34-30-26-22-18-14-10-4)79-72-66-62-58-54-50-46-42-40-36-32-28-24-20-16-12-8-2/h35-36,39-40,74,77H,7-34,37-38,41-73H2,1-6H3/q+1/b39-35-,40-36-.
What are the key properties of [2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium?
[2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 1114.03 g/mol, XLogP of 25.01, 69 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 175405984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).