N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline

C39H53N4S2+ — CID 138638354

IUPACN-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline
SMILESCC/N=C/C=C\C=C\C=C\c1ccc(N(CC)CCSSCCN(CC)c2ccc(/C=C/C3=CCC(C)C=[N+]3CC)cc2)cc1
InChIInChI=1S/C39H53N4S2/c1-6-40-28-14-12-10-11-13-15-35-17-23-37(24-18-35)41(7-2)29-31-44-45-32-30-42(8-3)38-25-19-36(20-26-38)21-27-39-22-16-34(5)33-43(39)9-4/h10-15,17-28,33-34H,6-9,16,29-32H2,1-5H3/q+1/b11-10+,14-12-,15-13+,27-21+,40-28+
InChIKeyDVQZGXWUQXQOCS-NESAVTRDSA-N
MW642.02 g/mol
LogP9.68
Rot. Bonds19

About N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline

N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline (PubChem CID 138638354) has the molecular formula C39H53N4S2+ and a molecular weight of 642.02 g/mol. Its IUPAC name is N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline.

Molecular Properties

Compound NameN-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline
PubChem CID138638354
Molecular FormulaC39H53N4S2+
Molecular Weight642.02 g/mol
Exact Mass641.37
IUPAC NameN-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline
SMILESCC/N=C/C=C\C=C\C=C\c1ccc(N(CC)CCSSCCN(CC)c2ccc(/C=C/C3=CCC(C)C=[N+]3CC)cc2)cc1
InChIInChI=1S/C39H53N4S2/c1-6-40-28-14-12-10-11-13-15-35-17-23-37(24-18-35)41(7-2)29-31-44-45-32-30-42(8-3)38-25-19-36(20-26-38)21-27-39-22-16-34(5)33-43(39)9-4/h10-15,17-28,33-34H,6-9,16,29-32H2,1-5H3/q+1/b11-10+,14-12-,15-13+,27-21+,40-28+
InChIKeyDVQZGXWUQXQOCS-NESAVTRDSA-N
XLogP9.68
TPSA21.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.02
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline?
The IUPAC name of N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline (CID 138638354) is N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline.
What is the SMILES notation for N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline?
The canonical SMILES for N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline is CC/N=C/C=C\C=C\C=C\c1ccc(N(CC)CCSSCCN(CC)c2ccc(/C=C/C3=CCC(C)C=[N+]3CC)cc2)cc1.
What is the InChIKey of N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline?
The InChIKey is DVQZGXWUQXQOCS-NESAVTRDSA-N. The full InChI is InChI=1S/C39H53N4S2/c1-6-40-28-14-12-10-11-13-15-35-17-23-37(24-18-35)41(7-2)29-31-44-45-32-30-42(8-3)38-25-19-36(20-26-38)21-27-39-22-16-34(5)33-43(39)9-4/h10-15,17-28,33-34H,6-9,16,29-32H2,1-5H3/q+1/b11-10+,14-12-,15-13+,27-21+,40-28+.
What are the key properties of N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline?
N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline has a molecular weight of 642.02 g/mol, XLogP of 9.68, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline is sourced from PubChem (CID 138638354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).