N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline

C36H44N4S2+2 — CID 76595556

IUPACN-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
SMILESCCN(CCSSCCN(CC)c1ccc(C=Cc2cc[n+](C)cc2)cc1)c1ccc(C=Cc2cc[n+](C)cc2)cc1
InChIInChI=1S/C36H44N4S2/c1-5-39(35-15-11-31(12-16-35)7-9-33-19-23-37(3)24-20-33)27-29-41-42-30-28-40(6-2)36-17-13-32(14-18-36)8-10-34-21-25-38(4)26-22-34/h7-26H,5-6,27-30H2,1-4H3/q+2
InChIKeyFSZQDOMFQWZXAN-UHFFFAOYSA-N
MW596.91 g/mol
LogP7.41
Rot. Bonds15

About N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline

N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline (PubChem CID 76595556) has the molecular formula C36H44N4S2+2 and a molecular weight of 596.91 g/mol. Its IUPAC name is N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
PubChem CID76595556
Molecular FormulaC36H44N4S2+2
Molecular Weight596.91 g/mol
Exact Mass596.30
IUPAC NameN-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
SMILESCCN(CCSSCCN(CC)c1ccc(C=Cc2cc[n+](C)cc2)cc1)c1ccc(C=Cc2cc[n+](C)cc2)cc1
InChIInChI=1S/C36H44N4S2/c1-5-39(35-15-11-31(12-16-35)7-9-33-19-23-37(3)24-20-33)27-29-41-42-30-28-40(6-2)36-17-13-32(14-18-36)8-10-34-21-25-38(4)26-22-34/h7-26H,5-6,27-30H2,1-4H3/q+2
InChIKeyFSZQDOMFQWZXAN-UHFFFAOYSA-N
XLogP7.41
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.91
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?
The IUPAC name of N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline (CID 76595556) is N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline.
What is the SMILES notation for N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?
The canonical SMILES for N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline is CCN(CCSSCCN(CC)c1ccc(C=Cc2cc[n+](C)cc2)cc1)c1ccc(C=Cc2cc[n+](C)cc2)cc1.
What is the InChIKey of N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?
The InChIKey is FSZQDOMFQWZXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4S2/c1-5-39(35-15-11-31(12-16-35)7-9-33-19-23-37(3)24-20-33)27-29-41-42-30-28-40(6-2)36-17-13-32(14-18-36)8-10-34-21-25-38(4)26-22-34/h7-26H,5-6,27-30H2,1-4H3/q+2.
What are the key properties of N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?
N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline has a molecular weight of 596.91 g/mol, XLogP of 7.41, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline is sourced from PubChem (CID 76595556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).