ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium

C50H106N2O2+2 — CID 142827900

IUPACethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium
SMILESCC.CC.CCCCCCCC/C=C\CCCCCCCCOC(C[NH+](C)CC)C(C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C46H93N2O2.2C2H6/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49-45(43-47(4)10-3)46(44-48(5,6)7)50-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-2;2*1-2/h23-26,45-46H,8-22,27-44H2,1-7H3;2*1-2H3/q+1;;/p+1/b25-23-,26-24-;;
InChIKeySZCPKEPZCRKWAA-BZQROKMSSA-O
MW767.41 g/mol
LogP14.12
Rot. Bonds40

About ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium

ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium (PubChem CID 142827900) has the molecular formula C50H106N2O2+2 and a molecular weight of 767.41 g/mol. Its IUPAC name is ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium.

Molecular Properties

Compound Nameethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium
PubChem CID142827900
Molecular FormulaC50H106N2O2+2
Molecular Weight767.41 g/mol
Exact Mass766.82
IUPAC Nameethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium
SMILESCC.CC.CCCCCCCC/C=C\CCCCCCCCOC(C[NH+](C)CC)C(C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C46H93N2O2.2C2H6/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49-45(43-47(4)10-3)46(44-48(5,6)7)50-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-2;2*1-2/h23-26,45-46H,8-22,27-44H2,1-7H3;2*1-2H3/q+1;;/p+1/b25-23-,26-24-;;
InChIKeySZCPKEPZCRKWAA-BZQROKMSSA-O
XLogP14.12
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.41
LogP ≤ 514.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

[(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium
CID 100928868
trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
CID 10122548
2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride
CID 6438350
[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 118978115
[(2S)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 15056905
[3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride
CID 10410645
3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
CID 51001818
trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium
CID 54317765
(E)-1-(1-ethoxyethoxy)heptadec-8-ene
CID 10496409
bis(octadec-9-enoxy)methyl-dimethyl-propylazanium chloride
CID 173035209
1,2-bis(octadec-9-enoxy)propyl-trimethylazanium chloride
CID 173005049
methyl-tris(octadec-9-enoxy)silane
CID 91284347

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium?
The IUPAC name of ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium (CID 142827900) is ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium.
What is the SMILES notation for ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium?
The canonical SMILES for ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium is CC.CC.CCCCCCCC/C=C\CCCCCCCCOC(C[NH+](C)CC)C(C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium?
The InChIKey is SZCPKEPZCRKWAA-BZQROKMSSA-O. The full InChI is InChI=1S/C46H93N2O2.2C2H6/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49-45(43-47(4)10-3)46(44-48(5,6)7)50-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-2;2*1-2/h23-26,45-46H,8-22,27-44H2,1-7H3;2*1-2H3/q+1;;/p+1/b25-23-,26-24-;;.
What are the key properties of ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium?
ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium has a molecular weight of 767.41 g/mol, XLogP of 14.12, 40 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium is sourced from PubChem (CID 142827900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).