3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate

C92H130N2O12+2 — CID 102198536

IUPAC3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCC)cc(C(=O)OCc2ccc(-c3cc[n+](CC[n+]4ccc(-c5ccc(COC(=O)c6cc(C(=O)OCCCCCCCCCCCC)cc(C(=O)OCCCCCCCCCCCC)c6)cc5)cc4)cc3)cc2)c1
InChIInChI=1S/C92H130N2O12/c1-5-9-13-17-21-25-29-33-37-41-63-101-87(95)81-67-82(88(96)102-64-42-38-34-30-26-22-18-14-10-6-2)70-85(69-81)91(99)105-73-75-45-49-77(50-46-75)79-53-57-93(58-54-79)61-62-94-59-55-80(56-60-94)78-51-47-76(48-52-78)74-106-92(100)86-71-83(89(97)103-65-43-39-35-31-27-23-19-15-11-7-3)68-84(72-86)90(98)104-66-44-40-36-32-28-24-20-16-12-8-4/h45-60,67-72H,5-44,61-66,73-74H2,1-4H3/q+2
InChIKeyZOGRTRVNEVRXCK-UHFFFAOYSA-N
MW1456.05 g/mol
LogP23.32
Rot. Bonds59

About 3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate

3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate (PubChem CID 102198536) has the molecular formula C92H130N2O12+2 and a molecular weight of 1456.05 g/mol. Its IUPAC name is 3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate
PubChem CID102198536
Molecular FormulaC92H130N2O12+2
Molecular Weight1456.05 g/mol
Exact Mass1454.96
IUPAC Name3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCC)cc(C(=O)OCc2ccc(-c3cc[n+](CC[n+]4ccc(-c5ccc(COC(=O)c6cc(C(=O)OCCCCCCCCCCCC)cc(C(=O)OCCCCCCCCCCCC)c6)cc5)cc4)cc3)cc2)c1
InChIInChI=1S/C92H130N2O12/c1-5-9-13-17-21-25-29-33-37-41-63-101-87(95)81-67-82(88(96)102-64-42-38-34-30-26-22-18-14-10-6-2)70-85(69-81)91(99)105-73-75-45-49-77(50-46-75)79-53-57-93(58-54-79)61-62-94-59-55-80(56-60-94)78-51-47-76(48-52-78)74-106-92(100)86-71-83(89(97)103-65-43-39-35-31-27-23-19-15-11-7-3)68-84(72-86)90(98)104-66-44-40-36-32-28-24-20-16-12-8-4/h45-60,67-72H,5-44,61-66,73-74H2,1-4H3/q+2
InChIKeyZOGRTRVNEVRXCK-UHFFFAOYSA-N
XLogP23.32
TPSA165.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds59
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.05
LogP ≤ 523.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate with MolForge

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Related Compounds

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide
CID 66861700
6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide
CID 10795484
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate
CID 129018683
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433
4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740368
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of 3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate?
The IUPAC name of 3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate (CID 102198536) is 3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate is CCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCC)cc(C(=O)OCc2ccc(-c3cc[n+](CC[n+]4ccc(-c5ccc(COC(=O)c6cc(C(=O)OCCCCCCCCCCCC)cc(C(=O)OCCCCCCCCCCCC)c6)cc5)cc4)cc3)cc2)c1.
What is the InChIKey of 3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate?
The InChIKey is ZOGRTRVNEVRXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H130N2O12/c1-5-9-13-17-21-25-29-33-37-41-63-101-87(95)81-67-82(88(96)102-64-42-38-34-30-26-22-18-14-10-6-2)70-85(69-81)91(99)105-73-75-45-49-77(50-46-75)79-53-57-93(58-54-79)61-62-94-59-55-80(56-60-94)78-51-47-76(48-52-78)74-106-92(100)86-71-83(89(97)103-65-43-39-35-31-27-23-19-15-11-7-3)68-84(72-86)90(98)104-66-44-40-36-32-28-24-20-16-12-8-4/h45-60,67-72H,5-44,61-66,73-74H2,1-4H3/q+2.
What are the key properties of 3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate?
3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate has a molecular weight of 1456.05 g/mol, XLogP of 23.32, 59 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[[4-[1-[2-[4-[4-[[3,5-bis(dodecoxycarbonyl)benzoyl]oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl] 1-O,5-O-didodecyl benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 102198536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).