2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol

C36H47N4O2S2+ — CID 123351520

IUPAC2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol
SMILESCCC(=C\C=N\CCO)/C(C)=C/c1ccc(NCCSSCCNc2ccc(C=C(C)c3cc[n+](CCO)cc3)cc2)cc1
InChIInChI=1S/C36H46N4O2S2/c1-4-33(13-16-37-17-23-41)29(2)27-31-5-9-35(10-6-31)38-18-25-43-44-26-19-39-36-11-7-32(8-12-36)28-30(3)34-14-20-40(21-15-34)22-24-42/h5-16,20-21,27-28,41-42H,4,17-19,22-26H2,1-3H3,(H,37,38)/p+1
InChIKeyGFHZOICMPDGART-UHFFFAOYSA-O
MW631.93 g/mol
LogP7.24
Rot. Bonds19

About 2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol

2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol (PubChem CID 123351520) has the molecular formula C36H47N4O2S2+ and a molecular weight of 631.93 g/mol. Its IUPAC name is 2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol.

Molecular Properties

Compound Name2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol
PubChem CID123351520
Molecular FormulaC36H47N4O2S2+
Molecular Weight631.93 g/mol
Exact Mass631.31
IUPAC Name2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol
SMILESCCC(=C\C=N\CCO)/C(C)=C/c1ccc(NCCSSCCNc2ccc(C=C(C)c3cc[n+](CCO)cc3)cc2)cc1
InChIInChI=1S/C36H46N4O2S2/c1-4-33(13-16-37-17-23-41)29(2)27-31-5-9-35(10-6-31)38-18-25-43-44-26-19-39-36-11-7-32(8-12-36)28-30(3)34-14-20-40(21-15-34)22-24-42/h5-16,20-21,27-28,41-42H,4,17-19,22-26H2,1-3H3,(H,37,38)/p+1
InChIKeyGFHZOICMPDGART-UHFFFAOYSA-O
XLogP7.24
TPSA80.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.93
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol with MolForge

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Related Compounds

4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline
CID 157334954
4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 76595629
2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium
CID 143546751
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline
CID 157334951
4-[(E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-1-[2-[2-[4-[(E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
CID 89327878
(E)-2-ethyl-4-[2-[2-(4-methanimidoylpyridin-1-ium-1-yl)ethyldisulfanyl]ethylimino]-N-methylbut-2-en-1-amine
CID 89196269
N-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline
CID 90435806
(E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one
CID 129290488
(E)-5-[4-(4-acetylpyridin-1-ium-1-yl)butylimino]-3-ethenylpent-3-en-2-one
CID 129290460
2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 123270943
N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
CID 3049376
N-[2-(2-anilinoethyldisulfanyl)ethyl]aniline
CID 25130926

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol?
The IUPAC name of 2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol (CID 123351520) is 2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol.
What is the SMILES notation for 2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol?
The canonical SMILES for 2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol is CCC(=C\C=N\CCO)/C(C)=C/c1ccc(NCCSSCCNc2ccc(C=C(C)c3cc[n+](CCO)cc3)cc2)cc1.
What is the InChIKey of 2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol?
The InChIKey is GFHZOICMPDGART-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H46N4O2S2/c1-4-33(13-16-37-17-23-41)29(2)27-31-5-9-35(10-6-31)38-18-25-43-44-26-19-39-36-11-7-32(8-12-36)28-30(3)34-14-20-40(21-15-34)22-24-42/h5-16,20-21,27-28,41-42H,4,17-19,22-26H2,1-3H3,(H,37,38)/p+1.
What are the key properties of 2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol?
2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol has a molecular weight of 631.93 g/mol, XLogP of 7.24, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol is sourced from PubChem (CID 123351520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).