2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol

C40H54N4O2S2+2 — CID 140586797

About 2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol

2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol (PubChem CID 140586797) has the molecular formula C40H54N4O2S2+2 and a molecular weight of 687.03 g/mol. Its IUPAC name is 2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol
• PubChem CID: 140586797
• Molecular Formula: C40H54N4O2S2+2
• Molecular Weight: 687.03 g/mol
• Exact Mass: 686.37
• IUPAC Name: 2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol
• SMILES: CCN(CCSSCCN(CC)c1ccc(/C=C(\C)c2cccc[n+]2CCO)cc1)C1=CC=C(/C=C(\C)c2cccc[n+]2CCO)CC1
• InChI: InChI=1S/C40H54N4O2S2/c1-5-41(37-17-13-35(14-18-37)31-33(3)39-11-7-9-21-43(39)23-27-45)25-29-47-48-30-26-42(6-2)38-19-15-36(16-20-38)32-34(4)40-12-8-10-22-44(40)24-28-46/h7-15,17-19,21-22,31-32,45-46H,5-6,16,20,23-30H2,1-4H3/q+2
• InChIKey: RMIBBGSINOAZQO-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 54.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.03
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol?

The IUPAC name of 2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol (CID 140586797) is 2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol.

What is the SMILES notation for 2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol?

The canonical SMILES for 2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol is CCN(CCSSCCN(CC)c1ccc(/C=C(\C)c2cccc[n+]2CCO)cc1)C1=CC=C(/C=C(\C)c2cccc[n+]2CCO)CC1.

What is the InChIKey of 2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol?

The InChIKey is RMIBBGSINOAZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O2S2/c1-5-41(37-17-13-35(14-18-37)31-33(3)39-11-7-9-21-43(39)23-27-45)25-29-47-48-30-26-42(6-2)38-19-15-36(16-20-38)32-34(4)40-12-8-10-22-44(40)24-28-46/h7-15,17-19,21-22,31-32,45-46H,5-6,16,20,23-30H2,1-4H3/q+2.

What are the key properties of 2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol?

2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol has a molecular weight of 687.03 g/mol, XLogP of 7.04, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol is sourced from PubChem (CID 140586797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).