3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate

C41H51N4O4S2+ — CID 143547135

IUPAC3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate
SMILESC=C(/C=C\C=C/NCCCOC(=O)CSSCC(=O)OCCC[n+]1ccccc1/C=C/c1ccc(N(C)C)cc1)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C41H51N4O4S2/c1-34(14-15-35-16-21-37(22-17-35)43(2)3)12-6-8-26-42-27-10-30-48-40(46)32-50-51-33-41(47)49-31-11-29-45-28-9-7-13-39(45)25-20-36-18-23-38(24-19-36)44(4)5/h6-9,12-26,28,42H,1,10-11,27,29-33H2,2-5H3/q+1/b12-6-,15-14+,26-8-
InChIKeyMOOMHXXLYKTLOF-PUYFRGMMSA-N
MW728.02 g/mol
LogP7.45
Rot. Bonds22

About 3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate

3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate (PubChem CID 143547135) has the molecular formula C41H51N4O4S2+ and a molecular weight of 728.02 g/mol. Its IUPAC name is 3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate.

Molecular Properties

Compound Name3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate
PubChem CID143547135
Molecular FormulaC41H51N4O4S2+
Molecular Weight728.02 g/mol
Exact Mass727.33
IUPAC Name3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate
SMILESC=C(/C=C\C=C/NCCCOC(=O)CSSCC(=O)OCCC[n+]1ccccc1/C=C/c1ccc(N(C)C)cc1)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C41H51N4O4S2/c1-34(14-15-35-16-21-37(22-17-35)43(2)3)12-6-8-26-42-27-10-30-48-40(46)32-50-51-33-41(47)49-31-11-29-45-28-9-7-13-39(45)25-20-36-18-23-38(24-19-36)44(4)5/h6-9,12-26,28,42H,1,10-11,27,29-33H2,2-5H3/q+1/b12-6-,15-14+,26-8-
InChIKeyMOOMHXXLYKTLOF-PUYFRGMMSA-N
XLogP7.45
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.02
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate with MolForge

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Related Compounds

3-[2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetyl]oxypropyl-[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]azanium
CID 143547134
4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 177479244
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 69329119
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
4-[(E)-2-[2-[2-[4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyldisulfanyl]ethyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 89457613
dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate
CID 88945408
3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate
CID 123138827
4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline
CID 143547033
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethylsulfanyl-[2-[[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]amino]ethyl]sulfanium
CID 163761981

Frequently Asked Questions

What is the IUPAC name of 3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate?
The IUPAC name of 3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate (CID 143547135) is 3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate.
What is the SMILES notation for 3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate?
The canonical SMILES for 3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate is C=C(/C=C\C=C/NCCCOC(=O)CSSCC(=O)OCCC[n+]1ccccc1/C=C/c1ccc(N(C)C)cc1)/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate?
The InChIKey is MOOMHXXLYKTLOF-PUYFRGMMSA-N. The full InChI is InChI=1S/C41H51N4O4S2/c1-34(14-15-35-16-21-37(22-17-35)43(2)3)12-6-8-26-42-27-10-30-48-40(46)32-50-51-33-41(47)49-31-11-29-45-28-9-7-13-39(45)25-20-36-18-23-38(24-19-36)44(4)5/h6-9,12-26,28,42H,1,10-11,27,29-33H2,2-5H3/q+1/b12-6-,15-14+,26-8-.
What are the key properties of 3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate?
3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate has a molecular weight of 728.02 g/mol, XLogP of 7.45, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1Z,3Z,6E)-7-[4-(dimethylamino)phenyl]-5-methylidenehepta-1,3,6-trienyl]amino]propyl 2-[[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate is sourced from PubChem (CID 143547135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).