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

C47H58N10O6S2+2 — CID 143776309

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

[2-[(1E)-1-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium (PubChem CID 143776309) has the molecular formula C47H58N10O6S2+2 and a molecular weight of 923.18 g/mol. Its IUPAC name is [2-[(1E)-1-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[bis(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-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium
• PubChem CID: 143776309
• Molecular Formula: C47H58N10O6S2+2
• Molecular Weight: 923.18 g/mol
• Exact Mass: 922.40
• IUPAC Name: [2-[(1E)-1-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[bis(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(CCO)CCO)cc1)c1ccccc1[NH2+]CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21
• InChI: InChI=1S/C47H56N10O6S2/c1-2-7-43(53-51-36-12-16-38(17-13-36)55(24-28-58)25-29-59)40-8-3-5-10-42(40)50-34-46(62)48-21-32-64-65-33-22-49-47(63)35-57-23-20-44(41-9-4-6-11-45(41)57)54-52-37-14-18-39(19-15-37)56(26-30-60)27-31-61/h2-20,23,50,58-61H,1,21-22,24-35H2,(H-,48,49,62,63)/p+2/b43-7+,53-51-
• InChIKey: UBZSCFGJCWWJRJ-IBETWGTGSA-P
• XLogP: 4.94
• TPSA: 215.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.18
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[bis(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-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium (CID 143776309) is [2-[(1E)-1-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[bis(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-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[bis(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-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[bis(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(CCO)CCO)cc1)c1ccccc1[NH2+]CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.

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

The InChIKey is UBZSCFGJCWWJRJ-IBETWGTGSA-P. The full InChI is InChI=1S/C47H56N10O6S2/c1-2-7-43(53-51-36-12-16-38(17-13-36)55(24-28-58)25-29-59)40-8-3-5-10-42(40)50-34-46(62)48-21-32-64-65-33-22-49-47(63)35-57-23-20-44(41-9-4-6-11-45(41)57)54-52-37-14-18-39(19-15-37)56(26-30-60)27-31-61/h2-20,23,50,58-61H,1,21-22,24-35H2,(H-,48,49,62,63)/p+2/b43-7+,53-51-.

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

[2-[(1E)-1-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium has a molecular weight of 923.18 g/mol, XLogP of 4.94, 28 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1E)-1-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium is sourced from PubChem (CID 143776309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).