[(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium

C36H46N4O2S2+2 — CID 143547064

IUPAC[(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium
SMILESC=CC(/C=C/c1ccc(N(C)C)cc1OC)=C\C=[NH+]\CCSSCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2OC)cc1
InChIInChI=1S/C36H45N4O2S2/c1-8-29(9-11-31-13-15-33(38(2)3)27-35(31)41-6)17-20-37-21-25-43-44-26-24-40-22-18-30(19-23-40)10-12-32-14-16-34(39(4)5)28-36(32)42-7/h8-20,22-23,27-28H,1,21,24-26H2,2-7H3/q+1/p+1/b11-9+,29-17+,37-20+
InChIKeyZEOVIZHVMVPZLV-RIDLNNEWSA-O
MW630.92 g/mol
LogP5.65
Rot. Bonds17

About [(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium

[(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium (PubChem CID 143547064) has the molecular formula C36H46N4O2S2+2 and a molecular weight of 630.92 g/mol. Its IUPAC name is [(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium.

Molecular Properties

Compound Name[(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium
PubChem CID143547064
Molecular FormulaC36H46N4O2S2+2
Molecular Weight630.92 g/mol
Exact Mass630.31
IUPAC Name[(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium
SMILESC=CC(/C=C/c1ccc(N(C)C)cc1OC)=C\C=[NH+]\CCSSCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2OC)cc1
InChIInChI=1S/C36H45N4O2S2/c1-8-29(9-11-31-13-15-33(38(2)3)27-35(31)41-6)17-20-37-21-25-43-44-26-24-40-22-18-30(19-23-40)10-12-32-14-16-34(39(4)5)28-36(32)42-7/h8-20,22-23,27-28H,1,21,24-26H2,2-7H3/q+1/p+1/b11-9+,29-17+,37-20+
InChIKeyZEOVIZHVMVPZLV-RIDLNNEWSA-O
XLogP5.65
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.92
LogP ≤ 55.65
H-Bond Donors ≤ 51
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium?
The IUPAC name of [(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium (CID 143547064) is [(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium.
What is the SMILES notation for [(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium?
The canonical SMILES for [(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium is C=CC(/C=C/c1ccc(N(C)C)cc1OC)=C\C=[NH+]\CCSSCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2OC)cc1.
What is the InChIKey of [(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium?
The InChIKey is ZEOVIZHVMVPZLV-RIDLNNEWSA-O. The full InChI is InChI=1S/C36H45N4O2S2/c1-8-29(9-11-31-13-15-33(38(2)3)27-35(31)41-6)17-20-37-21-25-43-44-26-24-40-22-18-30(19-23-40)10-12-32-14-16-34(39(4)5)28-36(32)42-7/h8-20,22-23,27-28H,1,21,24-26H2,2-7H3/q+1/p+1/b11-9+,29-17+,37-20+.
What are the key properties of [(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium?
[(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium has a molecular weight of 630.92 g/mol, XLogP of 5.65, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium is sourced from PubChem (CID 143547064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).