[2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium

C47H58N10O4S2+2 — CID 143776302

About [2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium

[2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium (PubChem CID 143776302) has the molecular formula C47H58N10O4S2+2 and a molecular weight of 891.18 g/mol. Its IUPAC name is [2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium
• PubChem CID: 143776302
• Molecular Formula: C47H58N10O4S2+2
• Molecular Weight: 891.18 g/mol
• Exact Mass: 890.41
• IUPAC Name: [2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium
• SMILES: C=C/C=C(/N=N\c1ccc(N(CC)CCO)cc1)c1ccccc1[NH2+]CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CC)CCO)cc2)c2ccccc21
• InChI: InChI=1S/C47H56N10O4S2/c1-4-11-43(53-51-36-16-20-38(21-17-36)55(5-2)28-30-58)40-12-7-9-14-42(40)50-34-46(60)48-25-32-62-63-33-26-49-47(61)35-57-27-24-44(41-13-8-10-15-45(41)57)54-52-37-18-22-39(23-19-37)56(6-3)29-31-59/h4,7-24,27,50,58-59H,1,5-6,25-26,28-35H2,2-3H3,(H-,48,49,60,61)/p+2/b43-11+,53-51-
• InChIKey: MIJIRUQHRSMNPK-KOAPDIDESA-P
• XLogP: 7.00
• TPSA: 175.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.18
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium?

The IUPAC name of [2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium (CID 143776302) is [2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium.

What is the SMILES notation for [2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium?

The canonical SMILES for [2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium is C=C/C=C(/N=N\c1ccc(N(CC)CCO)cc1)c1ccccc1[NH2+]CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CC)CCO)cc2)c2ccccc21.

What is the InChIKey of [2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium?

The InChIKey is MIJIRUQHRSMNPK-KOAPDIDESA-P. The full InChI is InChI=1S/C47H56N10O4S2/c1-4-11-43(53-51-36-16-20-38(21-17-36)55(5-2)28-30-58)40-12-7-9-14-42(40)50-34-46(60)48-25-32-62-63-33-26-49-47(61)35-57-27-24-44(41-13-8-10-15-45(41)57)54-52-37-18-22-39(23-19-37)56(6-3)29-31-59/h4,7-24,27,50,58-59H,1,5-6,25-26,28-35H2,2-3H3,(H-,48,49,60,61)/p+2/b43-11+,53-51-.

What are the key properties of [2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium?

[2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium has a molecular weight of 891.18 g/mol, XLogP of 7.00, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1E)-1-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium is sourced from PubChem (CID 143776302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).