4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline

C29H35N4S4+ — CID 90904125

IUPAC4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
SMILESCN(CCSSCCN(C)c1ccc(C=CC2NC=CS2)cc1)c1ccc(C=Cc2scc[n+]2C)cc1
InChIInChI=1S/C29H35N4S4/c1-31(26-10-4-24(5-11-26)8-14-28-30-16-20-34-28)18-22-36-37-23-19-32(2)27-12-6-25(7-13-27)9-15-29-33(3)17-21-35-29/h4-17,20-21,28,30H,18-19,22-23H2,1-3H3/q+1
InChIKeyPTPOWHYGRPORED-UHFFFAOYSA-N
MW567.90 g/mol
LogP6.84
Rot. Bonds13

About 4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline

4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline (PubChem CID 90904125) has the molecular formula C29H35N4S4+ and a molecular weight of 567.90 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
PubChem CID90904125
Molecular FormulaC29H35N4S4+
Molecular Weight567.90 g/mol
Exact Mass567.17
IUPAC Name4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
SMILESCN(CCSSCCN(C)c1ccc(C=CC2NC=CS2)cc1)c1ccc(C=Cc2scc[n+]2C)cc1
InChIInChI=1S/C29H35N4S4/c1-31(26-10-4-24(5-11-26)8-14-28-30-16-20-34-28)18-22-36-37-23-19-32(2)27-12-6-25(7-13-27)9-15-29-33(3)17-21-35-29/h4-17,20-21,28,30H,18-19,22-23H2,1-3H3/q+1
InChIKeyPTPOWHYGRPORED-UHFFFAOYSA-N
XLogP6.84
TPSA22.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?
The IUPAC name of 4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline (CID 90904125) is 4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline.
What is the SMILES notation for 4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?
The canonical SMILES for 4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline is CN(CCSSCCN(C)c1ccc(C=CC2NC=CS2)cc1)c1ccc(C=Cc2scc[n+]2C)cc1.
What is the InChIKey of 4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?
The InChIKey is PTPOWHYGRPORED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N4S4/c1-31(26-10-4-24(5-11-26)8-14-28-30-16-20-34-28)18-22-36-37-23-19-32(2)27-12-6-25(7-13-27)9-15-29-33(3)17-21-35-29/h4-17,20-21,28,30H,18-19,22-23H2,1-3H3/q+1.
What are the key properties of 4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?
4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline has a molecular weight of 567.90 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,3-thiazol-2-yl)ethenyl]-N-methyl-N-[2-[2-[N-methyl-4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline is sourced from PubChem (CID 90904125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).