4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)

C62H80N2O8S2 — CID 118725032

IUPAC4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
SMILESCCCCCCCOc1ccc(/C=C\c2cc[n+](CCCCCCCC[n+]3ccc(/C=C\c4ccc(OCCCCCCC)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C48H66N2O2.2C7H8O3S/c1-3-5-7-13-17-41-51-47-27-23-43(24-28-47)19-21-45-31-37-49(38-32-45)35-15-11-9-10-12-16-36-50-39-33-46(34-40-50)22-20-44-25-29-48(30-26-44)52-42-18-14-8-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h19-34,37-40H,3-18,35-36,41-42H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2/b21-19-,22-20-;;
InChIKeyMTZRFIURJNWOPO-ZEUFFFBISA-L
MW1045.46 g/mol
LogP14.14
Rot. Bonds29

About 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)

4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate) (PubChem CID 118725032) has the molecular formula C62H80N2O8S2 and a molecular weight of 1045.46 g/mol. Its IUPAC name is 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
PubChem CID118725032
Molecular FormulaC62H80N2O8S2
Molecular Weight1045.46 g/mol
Exact Mass1044.54
IUPAC Name4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
SMILESCCCCCCCOc1ccc(/C=C\c2cc[n+](CCCCCCCC[n+]3ccc(/C=C\c4ccc(OCCCCCCC)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C48H66N2O2.2C7H8O3S/c1-3-5-7-13-17-41-51-47-27-23-43(24-28-47)19-21-45-31-37-49(38-32-45)35-15-11-9-10-12-16-36-50-39-33-46(34-40-50)22-20-44-25-29-48(30-26-44)52-42-18-14-8-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h19-34,37-40H,3-18,35-36,41-42H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2/b21-19-,22-20-;;
InChIKeyMTZRFIURJNWOPO-ZEUFFFBISA-L
XLogP14.14
TPSA140.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.46
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)?
The IUPAC name of 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate) (CID 118725032) is 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate) is CCCCCCCOc1ccc(/C=C\c2cc[n+](CCCCCCCC[n+]3ccc(/C=C\c4ccc(OCCCCCCC)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)?
The InChIKey is MTZRFIURJNWOPO-ZEUFFFBISA-L. The full InChI is InChI=1S/C48H66N2O2.2C7H8O3S/c1-3-5-7-13-17-41-51-47-27-23-43(24-28-47)19-21-45-31-37-49(38-32-45)35-15-11-9-10-12-16-36-50-39-33-46(34-40-50)22-20-44-25-29-48(30-26-44)52-42-18-14-8-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h19-34,37-40H,3-18,35-36,41-42H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2/b21-19-,22-20-;;.
What are the key properties of 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)?
4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate) has a molecular weight of 1045.46 g/mol, XLogP of 14.14, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 118725032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).