(2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole

C49H50N4O2S2+2 — CID 59998634

IUPAC(2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole
SMILESCN1/C(=C\c2cc[n+](-c3ccccc3)c(SCCCCCCCCCSc3cc(/C=C4/Oc5ccccc5N4C)cc[n+]3-c3ccccc3)c2)Oc2ccccc21
InChIInChI=1S/C49H50N4O2S2/c1-50-42-24-14-16-26-44(42)54-46(50)34-38-28-30-52(40-20-10-8-11-21-40)48(36-38)56-32-18-6-4-3-5-7-19-33-57-49-37-39(29-31-53(49)41-22-12-9-13-23-41)35-47-51(2)43-25-15-17-27-45(43)55-47/h8-17,20-31,34-37H,3-7,18-19,32-33H2,1-2H3/q+2
InChIKeyJZFRDSWBZJDWAY-UHFFFAOYSA-N
MW791.10 g/mol
LogP11.51
Rot. Bonds16

About (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole

(2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole (PubChem CID 59998634) has the molecular formula C49H50N4O2S2+2 and a molecular weight of 791.10 g/mol. Its IUPAC name is (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole.

Molecular Properties

Compound Name(2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole
PubChem CID59998634
Molecular FormulaC49H50N4O2S2+2
Molecular Weight791.10 g/mol
Exact Mass790.34
IUPAC Name(2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole
SMILESCN1/C(=C\c2cc[n+](-c3ccccc3)c(SCCCCCCCCCSc3cc(/C=C4/Oc5ccccc5N4C)cc[n+]3-c3ccccc3)c2)Oc2ccccc21
InChIInChI=1S/C49H50N4O2S2/c1-50-42-24-14-16-26-44(42)54-46(50)34-38-28-30-52(40-20-10-8-11-21-40)48(36-38)56-32-18-6-4-3-5-7-19-33-57-49-37-39(29-31-53(49)41-22-12-9-13-23-41)35-47-51(2)43-25-15-17-27-45(43)55-47/h8-17,20-31,34-37H,3-7,18-19,32-33H2,1-2H3/q+2
InChIKeyJZFRDSWBZJDWAY-UHFFFAOYSA-N
XLogP11.51
TPSA32.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.10
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole?
The IUPAC name of (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole (CID 59998634) is (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole.
What is the SMILES notation for (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole?
The canonical SMILES for (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole is CN1/C(=C\c2cc[n+](-c3ccccc3)c(SCCCCCCCCCSc3cc(/C=C4/Oc5ccccc5N4C)cc[n+]3-c3ccccc3)c2)Oc2ccccc21.
What is the InChIKey of (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole?
The InChIKey is JZFRDSWBZJDWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N4O2S2/c1-50-42-24-14-16-26-44(42)54-46(50)34-38-28-30-52(40-20-10-8-11-21-40)48(36-38)56-32-18-6-4-3-5-7-19-33-57-49-37-39(29-31-53(49)41-22-12-9-13-23-41)35-47-51(2)43-25-15-17-27-45(43)55-47/h8-17,20-31,34-37H,3-7,18-19,32-33H2,1-2H3/q+2.
What are the key properties of (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole?
(2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole has a molecular weight of 791.10 g/mol, XLogP of 11.51, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole is sourced from PubChem (CID 59998634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).