trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium

C52H86N2O4S2+2 — CID 101024729

IUPACtrimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium
SMILESCCCCCCCCOC(=O)[C@@H]1CC(Sc2ccc(CCCCCCCC)cc2)=C(Sc2ccc(CCCC[N+](C)(C)C)cc2)C[C@H]1C(=O)OCCCCCC[N+](C)(C)C
InChIInChI=1S/C52H86N2O4S2/c1-9-11-13-15-17-21-27-43-29-33-45(34-30-43)59-49-41-47(51(55)57-39-25-19-16-14-12-10-2)48(52(56)58-40-26-20-18-23-37-53(3,4)5)42-50(49)60-46-35-31-44(32-36-46)28-22-24-38-54(6,7)8/h29-36,47-48H,9-28,37-42H2,1-8H3/q+2/t47-,48-/m1/s1
InChIKeyZXBZXMCYMVJJQI-URZIEALYSA-N
MW867.40 g/mol
LogP13.45
Rot. Bonds32

About trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium

trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium (PubChem CID 101024729) has the molecular formula C52H86N2O4S2+2 and a molecular weight of 867.40 g/mol. Its IUPAC name is trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium.

Molecular Properties

Compound Nametrimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium
PubChem CID101024729
Molecular FormulaC52H86N2O4S2+2
Molecular Weight867.40 g/mol
Exact Mass866.60
IUPAC Nametrimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium
SMILESCCCCCCCCOC(=O)[C@@H]1CC(Sc2ccc(CCCCCCCC)cc2)=C(Sc2ccc(CCCC[N+](C)(C)C)cc2)C[C@H]1C(=O)OCCCCCC[N+](C)(C)C
InChIInChI=1S/C52H86N2O4S2/c1-9-11-13-15-17-21-27-43-29-33-45(34-30-43)59-49-41-47(51(55)57-39-25-19-16-14-12-10-2)48(52(56)58-40-26-20-18-23-37-53(3,4)5)42-50(49)60-46-35-31-44(32-36-46)28-22-24-38-54(6,7)8/h29-36,47-48H,9-28,37-42H2,1-8H3/q+2/t47-,48-/m1/s1
InChIKeyZXBZXMCYMVJJQI-URZIEALYSA-N
XLogP13.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.40
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium?
The IUPAC name of trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium (CID 101024729) is trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium.
What is the SMILES notation for trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium?
The canonical SMILES for trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium is CCCCCCCCOC(=O)[C@@H]1CC(Sc2ccc(CCCCCCCC)cc2)=C(Sc2ccc(CCCC[N+](C)(C)C)cc2)C[C@H]1C(=O)OCCCCCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium?
The InChIKey is ZXBZXMCYMVJJQI-URZIEALYSA-N. The full InChI is InChI=1S/C52H86N2O4S2/c1-9-11-13-15-17-21-27-43-29-33-45(34-30-43)59-49-41-47(51(55)57-39-25-19-16-14-12-10-2)48(52(56)58-40-26-20-18-23-37-53(3,4)5)42-50(49)60-46-35-31-44(32-36-46)28-22-24-38-54(6,7)8/h29-36,47-48H,9-28,37-42H2,1-8H3/q+2/t47-,48-/m1/s1.
What are the key properties of trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium?
trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium has a molecular weight of 867.40 g/mol, XLogP of 13.45, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium is sourced from PubChem (CID 101024729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).