2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol

C52H60N4O2S2+2 — CID 76595490

IUPAC2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
SMILESOCC[n+]1ccccc1C=Cc1ccc(N(CCCCSSCCCCN(Cc2ccccc2)c2ccc(C=Cc3cccc[n+]3CCO)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C52H60N4O2S2/c57-39-37-53-33-9-7-19-49(53)27-21-45-23-29-51(30-24-45)55(43-47-15-3-1-4-16-47)35-11-13-41-59-60-42-14-12-36-56(44-48-17-5-2-6-18-48)52-31-25-46(26-32-52)22-28-50-20-8-10-34-54(50)38-40-58/h1-10,15-34,57-58H,11-14,35-44H2/q+2
InChIKeySOMMTIKJQQCHIT-UHFFFAOYSA-N
MW837.21 g/mol
LogP10.24
Rot. Bonds25

About 2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol

2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol (PubChem CID 76595490) has the molecular formula C52H60N4O2S2+2 and a molecular weight of 837.21 g/mol. Its IUPAC name is 2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
PubChem CID76595490
Molecular FormulaC52H60N4O2S2+2
Molecular Weight837.21 g/mol
Exact Mass836.41
IUPAC Name2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
SMILESOCC[n+]1ccccc1C=Cc1ccc(N(CCCCSSCCCCN(Cc2ccccc2)c2ccc(C=Cc3cccc[n+]3CCO)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C52H60N4O2S2/c57-39-37-53-33-9-7-19-49(53)27-21-45-23-29-51(30-24-45)55(43-47-15-3-1-4-16-47)35-11-13-41-59-60-42-14-12-36-56(44-48-17-5-2-6-18-48)52-31-25-46(26-32-52)22-28-50-20-8-10-34-54(50)38-40-58/h1-10,15-34,57-58H,11-14,35-44H2/q+2
InChIKeySOMMTIKJQQCHIT-UHFFFAOYSA-N
XLogP10.24
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.21
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol (CID 76595490) is 2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol is OCC[n+]1ccccc1C=Cc1ccc(N(CCCCSSCCCCN(Cc2ccccc2)c2ccc(C=Cc3cccc[n+]3CCO)cc2)Cc2ccccc2)cc1.
What is the InChIKey of 2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
The InChIKey is SOMMTIKJQQCHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N4O2S2/c57-39-37-53-33-9-7-19-49(53)27-21-45-23-29-51(30-24-45)55(43-47-15-3-1-4-16-47)35-11-13-41-59-60-42-14-12-36-56(44-48-17-5-2-6-18-48)52-31-25-46(26-32-52)22-28-50-20-8-10-34-54(50)38-40-58/h1-10,15-34,57-58H,11-14,35-44H2/q+2.
What are the key properties of 2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol has a molecular weight of 837.21 g/mol, XLogP of 10.24, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[benzyl-[4-[4-[N-benzyl-4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]butyldisulfanyl]butyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol is sourced from PubChem (CID 76595490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).