4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride

C67H93ClN2O19S — CID 88739657

IUPAC4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride
SMILESCOc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCCCCCC(=O)OCCC[N@+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.Cc1ccc(S(=O)(=O)[O-])cc1.[Cl-]
InChIInChI=1S/C60H86N2O16.C7H8O3S.ClH/c1-61(27-23-41-37-49(69-7)57(73-11)59(75-13)53(41)43(61)31-39-33-45(65-3)55(71-9)46(34-39)66-4)25-19-29-77-51(63)21-17-15-16-18-22-52(64)78-30-20-26-62(2)28-24-42-38-50(70-8)58(74-12)60(76-14)54(42)44(62)32-40-35-47(67-5)56(72-10)48(36-40)68-6;1-6-2-4-7(5-3-6)11(8,9)10;/h33-38,43-44H,15-32H2,1-14H3;2-5H,1H3,(H,8,9,10);1H/q+2;;/p-2/t43-,44?,61-,62?;;/m1../s1
InChIKeyFYIOGJAFATXDQA-BIEDMSSWSA-L
MW1298.00 g/mol
LogP7.17
Rot. Bonds32

About 4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride

4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride (PubChem CID 88739657) has the molecular formula C67H93ClN2O19S and a molecular weight of 1298.00 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride.

Molecular Properties

Compound Name4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride
PubChem CID88739657
Molecular FormulaC67H93ClN2O19S
Molecular Weight1298.00 g/mol
Exact Mass1296.58
IUPAC Name4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride
SMILESCOc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCCCCCC(=O)OCCC[N@+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.Cc1ccc(S(=O)(=O)[O-])cc1.[Cl-]
InChIInChI=1S/C60H86N2O16.C7H8O3S.ClH/c1-61(27-23-41-37-49(69-7)57(73-11)59(75-13)53(41)43(61)31-39-33-45(65-3)55(71-9)46(34-39)66-4)25-19-29-77-51(63)21-17-15-16-18-22-52(64)78-30-20-26-62(2)28-24-42-38-50(70-8)58(74-12)60(76-14)54(42)44(62)32-40-35-47(67-5)56(72-10)48(36-40)68-6;1-6-2-4-7(5-3-6)11(8,9)10;/h33-38,43-44H,15-32H2,1-14H3;2-5H,1H3,(H,8,9,10);1H/q+2;;/p-2/t43-,44?,61-,62?;;/m1../s1
InChIKeyFYIOGJAFATXDQA-BIEDMSSWSA-L
XLogP7.17
TPSA220.56 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.00
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride?
The IUPAC name of 4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride (CID 88739657) is 4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride.
What is the SMILES notation for 4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride?
The canonical SMILES for 4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride is COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCCCCCC(=O)OCCC[N@+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.Cc1ccc(S(=O)(=O)[O-])cc1.[Cl-].
What is the InChIKey of 4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride?
The InChIKey is FYIOGJAFATXDQA-BIEDMSSWSA-L. The full InChI is InChI=1S/C60H86N2O16.C7H8O3S.ClH/c1-61(27-23-41-37-49(69-7)57(73-11)59(75-13)53(41)43(61)31-39-33-45(65-3)55(71-9)46(34-39)66-4)25-19-29-77-51(63)21-17-15-16-18-22-52(64)78-30-20-26-62(2)28-24-42-38-50(70-8)58(74-12)60(76-14)54(42)44(62)32-40-35-47(67-5)56(72-10)48(36-40)68-6;1-6-2-4-7(5-3-6)11(8,9)10;/h33-38,43-44H,15-32H2,1-14H3;2-5H,1H3,(H,8,9,10);1H/q+2;;/p-2/t43-,44?,61-,62?;;/m1../s1.
What are the key properties of 4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride?
4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride has a molecular weight of 1298.00 g/mol, XLogP of 7.17, 32 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;8-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] octanedioate;chloride is sourced from PubChem (CID 88739657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).