ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium

C37H46F2N4S2+2 — CID 143546683

IUPACethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium
SMILESC=C/C=C(/C=C/c1ccc(N(C)CCSSCCN(C)c2ccc(/C=C/c3cc[n+](CC)c(F)c3)cc2)cc1)\C=C(\F)[NH2+]CC
InChIInChI=1S/C37H45F2N4S2/c1-6-9-32(28-36(38)40-7-2)12-10-30-14-18-34(19-15-30)41(4)24-26-44-45-27-25-42(5)35-20-16-31(17-21-35)11-13-33-22-23-43(8-3)37(39)29-33/h6,9-23,28-29,40H,1,7-8,24-27H2,2-5H3/q+1/p+1/b12-10+,32-9-,36-28-
InChIKeyRWTVWGCBHTWZSH-FHYDKIAMSA-O
MW648.93 g/mol
LogP7.78
Rot. Bonds18

About ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium

ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium (PubChem CID 143546683) has the molecular formula C37H46F2N4S2+2 and a molecular weight of 648.93 g/mol. Its IUPAC name is ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium.

Molecular Properties

Compound Nameethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium
PubChem CID143546683
Molecular FormulaC37H46F2N4S2+2
Molecular Weight648.93 g/mol
Exact Mass648.31
IUPAC Nameethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium
SMILESC=C/C=C(/C=C/c1ccc(N(C)CCSSCCN(C)c2ccc(/C=C/c3cc[n+](CC)c(F)c3)cc2)cc1)\C=C(\F)[NH2+]CC
InChIInChI=1S/C37H45F2N4S2/c1-6-9-32(28-36(38)40-7-2)12-10-30-14-18-34(19-15-30)41(4)24-26-44-45-27-25-42(5)35-20-16-31(17-21-35)11-13-33-22-23-43(8-3)37(39)29-33/h6,9-23,28-29,40H,1,7-8,24-27H2,2-5H3/q+1/p+1/b12-10+,32-9-,36-28-
InChIKeyRWTVWGCBHTWZSH-FHYDKIAMSA-O
XLogP7.78
TPSA26.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium with MolForge

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Related Compounds

N-[2-[2-[2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethyl]-N-methylaniline
CID 123758990
N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline
CID 143546677
N'-[4-[(1E,3E)-5-[2-[2-[4-[(E)-2-[4-[butyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]-3-ethenylpenta-1,3-dienyl]phenyl]-N'-methylpropane-1,3-diamine
CID 138638445
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[3-[3-[4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyldisulfanyl]propyl]-N-methylaniline
CID 76595638
4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
CID 149282721
methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium
CID 163477655
methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium
CID 143546620
2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid
CID 129060403
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline
CID 76595618
S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate
CID 91166613
N-ethyl-N-[2-[2-[N-ethyl-4-[3-[2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 147423819
4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide
CID 87506324

Frequently Asked Questions

What is the IUPAC name of ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium?
The IUPAC name of ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium (CID 143546683) is ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium.
What is the SMILES notation for ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium?
The canonical SMILES for ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium is C=C/C=C(/C=C/c1ccc(N(C)CCSSCCN(C)c2ccc(/C=C/c3cc[n+](CC)c(F)c3)cc2)cc1)\C=C(\F)[NH2+]CC.
What is the InChIKey of ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium?
The InChIKey is RWTVWGCBHTWZSH-FHYDKIAMSA-O. The full InChI is InChI=1S/C37H45F2N4S2/c1-6-9-32(28-36(38)40-7-2)12-10-30-14-18-34(19-15-30)41(4)24-26-44-45-27-25-42(5)35-20-16-31(17-21-35)11-13-33-22-23-43(8-3)37(39)29-33/h6,9-23,28-29,40H,1,7-8,24-27H2,2-5H3/q+1/p+1/b12-10+,32-9-,36-28-.
What are the key properties of ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium?
ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium has a molecular weight of 648.93 g/mol, XLogP of 7.78, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium is sourced from PubChem (CID 143546683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).