3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride

C86H166Cl2N4O6 — CID 131635020

IUPAC3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C)C(C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C)C1CCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C86H164N4O6.2ClH/c1-11-13-15-49-61-79-67-68-80(62-50-41-38-44-54-66-84(92)88-70-58-72-90(9,10)76-86(94)96-74-56-46-37-30-26-22-18-20-24-28-33-40-48-60-78(5)6)82(81(79)63-51-16-14-12-2)64-52-42-34-31-35-43-53-65-83(91)87-69-57-71-89(7,8)75-85(93)95-73-55-45-36-29-25-21-17-19-23-27-32-39-47-59-77(3)4;;/h52,64,67-68,77-82H,11-51,53-63,65-66,69-76H2,1-10H3;2*1H
InChIKeyYVSZZOPXTINROB-UHFFFAOYSA-N
MW1423.20 g/mol
LogP17.47
Rot. Bonds71

About 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride

3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride (PubChem CID 131635020) has the molecular formula C86H166Cl2N4O6 and a molecular weight of 1423.20 g/mol. Its IUPAC name is 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride.

Molecular Properties

Compound Name3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride
PubChem CID131635020
Molecular FormulaC86H166Cl2N4O6
Molecular Weight1423.20 g/mol
Exact Mass1421.22
IUPAC Name3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C)C(C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C)C1CCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C86H164N4O6.2ClH/c1-11-13-15-49-61-79-67-68-80(62-50-41-38-44-54-66-84(92)88-70-58-72-90(9,10)76-86(94)96-74-56-46-37-30-26-22-18-20-24-28-33-40-48-60-78(5)6)82(81(79)63-51-16-14-12-2)64-52-42-34-31-35-43-53-65-83(91)87-69-57-71-89(7,8)75-85(93)95-73-55-45-36-29-25-21-17-19-23-27-32-39-47-59-77(3)4;;/h52,64,67-68,77-82H,11-51,53-63,65-66,69-76H2,1-10H3;2*1H
InChIKeyYVSZZOPXTINROB-UHFFFAOYSA-N
XLogP17.47
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds71
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001423.20
LogP ≤ 517.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride with MolForge

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Launch Full Analysis

Related Compounds

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CID 71587460
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N-(15-methyl-3-(13-methyl-4Z-tetradecenoyloxy)-hexadecanoyl)-glycine methyl ester
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2-(2-propylpentanoylamino)ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 162658603
Isostearyl ricinoleamidopropyl betainate chloride
CID 131634730
Dimer dilinoleamidopropyl dibetaine
CID 138059634
dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium
CID 20836271
Dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride
CID 164512141
methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8-carboxylate
CID 9867052
dimethyl-[3-[[(9E,12E)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium
CID 16205747
[6-[3-(Dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate
CID 21266138

Frequently Asked Questions

What is the IUPAC name of 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride?
The IUPAC name of 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride (CID 131635020) is 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride.
What is the SMILES notation for 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride?
The canonical SMILES for 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride is CCCCCCC1C=CC(CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C)C(C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C)C1CCCCCC.[Cl-].[Cl-].
What is the InChIKey of 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride?
The InChIKey is YVSZZOPXTINROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H164N4O6.2ClH/c1-11-13-15-49-61-79-67-68-80(62-50-41-38-44-54-66-84(92)88-70-58-72-90(9,10)76-86(94)96-74-56-46-37-30-26-22-18-20-24-28-33-40-48-60-78(5)6)82(81(79)63-51-16-14-12-2)64-52-42-34-31-35-43-53-65-83(91)87-69-57-71-89(7,8)75-85(93)95-73-55-45-36-29-25-21-17-19-23-27-32-39-47-59-77(3)4;;/h52,64,67-68,77-82H,11-51,53-63,65-66,69-76H2,1-10H3;2*1H.
What are the key properties of 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride?
3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride has a molecular weight of 1423.20 g/mol, XLogP of 17.47, 71 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride is sourced from PubChem (CID 131635020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).