4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid

C55H74N2O5S+2 — CID 20835211

IUPAC4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid
SMILESCCCCCCCOc1ccc(/C=C/c2cc[n+](CCCCCCCC[n+]3ccc(/C=C/c4ccc(OCCCCCCC)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C48H66N2O2.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h19-34,37-40H,3-18,35-36,41-42H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+2;/b21-19+,22-20+;
InChIKeyDJVROJRPKGTJPK-ULQNKYRSSA-N
MW875.27 g/mol
LogP13.58
Rot. Bonds28

About 4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid

4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid (PubChem CID 20835211) has the molecular formula C55H74N2O5S+2 and a molecular weight of 875.27 g/mol. Its IUPAC name is 4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid
PubChem CID20835211
Molecular FormulaC55H74N2O5S+2
Molecular Weight875.27 g/mol
Exact Mass874.53
IUPAC Name4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid
SMILESCCCCCCCOc1ccc(/C=C/c2cc[n+](CCCCCCCC[n+]3ccc(/C=C/c4ccc(OCCCCCCC)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C48H66N2O2.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h19-34,37-40H,3-18,35-36,41-42H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+2;/b21-19+,22-20+;
InChIKeyDJVROJRPKGTJPK-ULQNKYRSSA-N
XLogP13.58
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.27
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

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CID 118705507
4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide
CID 118705520

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid?
The IUPAC name of 4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid (CID 20835211) is 4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid is CCCCCCCOc1ccc(/C=C/c2cc[n+](CCCCCCCC[n+]3ccc(/C=C/c4ccc(OCCCCCCC)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid?
The InChIKey is DJVROJRPKGTJPK-ULQNKYRSSA-N. The full InChI is InChI=1S/C48H66N2O2.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h19-34,37-40H,3-18,35-36,41-42H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+2;/b21-19+,22-20+;.
What are the key properties of 4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid?
4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid has a molecular weight of 875.27 g/mol, XLogP of 13.58, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(E)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium;4-methylbenzenesulfonic acid is sourced from PubChem (CID 20835211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).