[(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium

C45H61N5O2S3+2 — CID 143546685

About [(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium

[(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium (PubChem CID 143546685) has the molecular formula C45H61N5O2S3+2 and a molecular weight of 800.22 g/mol. Its IUPAC name is [(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: [(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
• PubChem CID: 143546685
• Molecular Formula: C45H61N5O2S3+2
• Molecular Weight: 800.22 g/mol
• Exact Mass: 799.40
• IUPAC Name: [(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
• SMILES: CC(C)c1ccc(/C=C/c2cccc[n+]2CCN=O)cc1.CS.NCCSSCCN(Cc1ccccc1)c1ccc(/C=C/C=C/CC/C=[NH+]/CCO)cc1
• InChI: InChI=1S/C26H35N3OS2.C18H21N2O.CH4S/c27-16-21-31-32-22-19-29(23-25-10-6-4-7-11-25)26-14-12-24(13-15-26)9-5-2-1-3-8-17-28-18-20-30;1-15(2)17-9-6-16(7-10-17)8-11-18-5-3-4-13-20(18)14-12-19-21;1-2/h1-2,4-7,9-15,17,30H,3,8,16,18-23,27H2;3-11,13,15H,12,14H2,1-2H3;2H,1H3/q;+1;/p+1/b2-1+,9-5+,28-17+;11-8+
• InChIKey: FCPCKWROOTWEHU-IYSWPQDRSA-O
• XLogP: 8.11
• TPSA: 96.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.22
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium?

The IUPAC name of [(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium (CID 143546685) is [(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium.

What is the SMILES notation for [(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium?

The canonical SMILES for [(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium is CC(C)c1ccc(/C=C/c2cccc[n+]2CCN=O)cc1.CS.NCCSSCCN(Cc1ccccc1)c1ccc(/C=C/C=C/CC/C=[NH+]/CCO)cc1.

What is the InChIKey of [(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium?

The InChIKey is FCPCKWROOTWEHU-IYSWPQDRSA-O. The full InChI is InChI=1S/C26H35N3OS2.C18H21N2O.CH4S/c27-16-21-31-32-22-19-29(23-25-10-6-4-7-11-25)26-14-12-24(13-15-26)9-5-2-1-3-8-17-28-18-20-30;1-15(2)17-9-6-16(7-10-17)8-11-18-5-3-4-13-20(18)14-12-19-21;1-2/h1-2,4-7,9-15,17,30H,3,8,16,18-23,27H2;3-11,13,15H,12,14H2,1-2H3;2H,1H3/q;+1;/p+1/b2-1+,9-5+,28-17+;11-8+;.

What are the key properties of [(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium?

[(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium has a molecular weight of 800.22 g/mol, XLogP of 8.11, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6E)-7-[4-[2-(2-aminoethyldisulfanyl)ethyl-benzylamino]phenyl]hepta-4,6-dienylidene]-(2-hydroxyethyl)azanium;methanethiol;1-(2-nitrosoethyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 143546685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).