[3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium

C47H58N10O6S2+2 — CID 143776315

IUPAC[3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium
SMILESC=C/C=C\c1c(/N=N/c2ccc(N(CCO)CCO)cc2)cccc1[NH2+]CC(=O)NCCSSCCNC(=O)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21
InChIInChI=1S/C47H56N10O6S2/c1-2-3-7-40-42(9-4-10-43(40)53-51-36-13-17-38(18-14-36)55(24-28-58)25-29-59)50-34-46(62)48-21-32-64-65-33-22-49-47(63)35-57-23-6-8-41-44(11-5-12-45(41)57)54-52-37-15-19-39(20-16-37)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/b7-3-,53-51+
InChIKeyUADFZJISOXUERJ-HCWTVSRSSA-P
MW923.18 g/mol
LogP5.25
Rot. Bonds28

About [3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium

[3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium (PubChem CID 143776315) has the molecular formula C47H58N10O6S2+2 and a molecular weight of 923.18 g/mol. Its IUPAC name is [3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium
PubChem CID143776315
Molecular FormulaC47H58N10O6S2+2
Molecular Weight923.18 g/mol
Exact Mass922.40
IUPAC Name[3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium
SMILESC=C/C=C\c1c(/N=N/c2ccc(N(CCO)CCO)cc2)cccc1[NH2+]CC(=O)NCCSSCCNC(=O)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21
InChIInChI=1S/C47H56N10O6S2/c1-2-3-7-40-42(9-4-10-43(40)53-51-36-13-17-38(18-14-36)55(24-28-58)25-29-59)50-34-46(62)48-21-32-64-65-33-22-49-47(63)35-57-23-6-8-41-44(11-5-12-45(41)57)54-52-37-15-19-39(20-16-37)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/b7-3-,53-51+
InChIKeyUADFZJISOXUERJ-HCWTVSRSSA-P
XLogP5.25
TPSA215.53 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500923.18
LogP ≤ 55.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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'}

Analyze [3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium?
The IUPAC name of [3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium (CID 143776315) is [3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[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 [3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium?
The canonical SMILES for [3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium is C=C/C=C\c1c(/N=N/c2ccc(N(CCO)CCO)cc2)cccc1[NH2+]CC(=O)NCCSSCCNC(=O)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21.
What is the InChIKey of [3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium?
The InChIKey is UADFZJISOXUERJ-HCWTVSRSSA-P. The full InChI is InChI=1S/C47H56N10O6S2/c1-2-3-7-40-42(9-4-10-43(40)53-51-36-13-17-38(18-14-36)55(24-28-58)25-29-59)50-34-46(62)48-21-32-64-65-33-22-49-47(63)35-57-23-6-8-41-44(11-5-12-45(41)57)54-52-37-15-19-39(20-16-37)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/b7-3-,53-51+.
What are the key properties of [3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium?
[3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[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 5.25, 28 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-2-[(1Z)-buta-1,3-dienyl]phenyl]-[2-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium is sourced from PubChem (CID 143776315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).