hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide

C55H110Br2N4O4 — CID 139432866

IUPAChexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)NC1CCC(CC2CCC(NC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC)CC2)CC1.[Br-].[Br-]
InChIInChI=1S/C55H108N4O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-58(3,4)45-47-62-54(60)56-52-39-35-50(36-40-52)49-51-37-41-53(42-38-51)57-55(61)63-48-46-59(5,6)44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h50-53H,7-49H2,1-6H3;2*1H
InChIKeySYFPPLZACPHIQG-UHFFFAOYSA-N
MW1051.32 g/mol
LogP9.07
Rot. Bonds40

About hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide

hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide (PubChem CID 139432866) has the molecular formula C55H110Br2N4O4 and a molecular weight of 1051.32 g/mol. Its IUPAC name is hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide.

Molecular Properties

Compound Namehexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide
PubChem CID139432866
Molecular FormulaC55H110Br2N4O4
Molecular Weight1051.32 g/mol
Exact Mass1048.69
IUPAC Namehexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)NC1CCC(CC2CCC(NC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC)CC2)CC1.[Br-].[Br-]
InChIInChI=1S/C55H108N4O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-58(3,4)45-47-62-54(60)56-52-39-35-50(36-40-52)49-51-37-41-53(42-38-51)57-55(61)63-48-46-59(5,6)44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h50-53H,7-49H2,1-6H3;2*1H
InChIKeySYFPPLZACPHIQG-UHFFFAOYSA-N
XLogP9.07
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.32
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide with MolForge

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Related Compounds

hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide
CID 163430296
methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 170941393
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
2-(dibutylamino)ethyl N-[4-(cyclohexylmethyl)cyclohexyl]carbamate
CID 71191343
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
CID 102200373
amino N-[4-[[4-(aminooxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 126490326
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide?
The IUPAC name of hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide (CID 139432866) is hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide.
What is the SMILES notation for hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide?
The canonical SMILES for hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide is CCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)NC1CCC(CC2CCC(NC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC)CC2)CC1.[Br-].[Br-].
What is the InChIKey of hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide?
The InChIKey is SYFPPLZACPHIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H108N4O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-58(3,4)45-47-62-54(60)56-52-39-35-50(36-40-52)49-51-37-41-53(42-38-51)57-55(61)63-48-46-59(5,6)44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h50-53H,7-49H2,1-6H3;2*1H.
What are the key properties of hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide?
hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide has a molecular weight of 1051.32 g/mol, XLogP of 9.07, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide is sourced from PubChem (CID 139432866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).