1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol

C49H62N8O5S2+2 — CID 123420935

IUPAC1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol
SMILESCC(O)CN(CC(C)O)c1ccc(/N=N/c2cc[n+](CCCCS)c3ccccc23)cc1.O=C(CCCS)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21
InChIInChI=1S/C25H32N4O2S.C24H28N4O3S/c1-19(30)17-29(18-20(2)31)22-11-9-21(10-12-22)26-27-24-13-15-28(14-5-6-16-32)25-8-4-3-7-23(24)25;29-15-13-27(14-16-30)21-10-8-20(9-11-21)25-26-24-12-7-19-4-1-2-6-23(19)28(24)18-22(31)5-3-17-32/h3-4,7-13,15,19-20,30-31H,5-6,14,16-18H2,1-2H3;1-2,4,6-12,29-30H,3,5,13-18H2/p+2
InChIKeyWXOFCLRUFMRKCO-UHFFFAOYSA-P
MW907.22 g/mol
LogP8.43
Rot. Bonds23

About 1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol

1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol (PubChem CID 123420935) has the molecular formula C49H62N8O5S2+2 and a molecular weight of 907.22 g/mol. Its IUPAC name is 1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol
PubChem CID123420935
Molecular FormulaC49H62N8O5S2+2
Molecular Weight907.22 g/mol
Exact Mass906.43
IUPAC Name1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol
SMILESCC(O)CN(CC(C)O)c1ccc(/N=N/c2cc[n+](CCCCS)c3ccccc23)cc1.O=C(CCCS)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21
InChIInChI=1S/C25H32N4O2S.C24H28N4O3S/c1-19(30)17-29(18-20(2)31)22-11-9-21(10-12-22)26-27-24-13-15-28(14-5-6-16-32)25-8-4-3-7-23(24)25;29-15-13-27(14-16-30)21-10-8-20(9-11-21)25-26-24-12-7-19-4-1-2-6-23(19)28(24)18-22(31)5-3-17-32/h3-4,7-13,15,19-20,30-31H,5-6,14,16-18H2,1-2H3;1-2,4,6-12,29-30H,3,5,13-18H2/p+2
InChIKeyWXOFCLRUFMRKCO-UHFFFAOYSA-P
XLogP8.43
TPSA161.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500907.22
LogP ≤ 58.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol with MolForge

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Related Compounds

1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol
CID 59538285
2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 59538289
2-[4-[[1-[2-[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 59538297
2-[5-[[4-[2-[2-[4-[[1-(2-hydroxyethyl)quinolin-1-ium-5-yl]diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethanol
CID 59538300
2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 59538301
4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide
CID 59538306
2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 59538307
2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 59538309
2-[4-[[1-[2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 59538316
2-[[4-[4-[(1-Ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
CID 59538321
2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 59538326
2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[[5-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-4-oxopentyl]disulfanyl]ethyl]acetamide
CID 59538332

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol?
The IUPAC name of 1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol (CID 123420935) is 1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol.
What is the SMILES notation for 1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol?
The canonical SMILES for 1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol is CC(O)CN(CC(C)O)c1ccc(/N=N/c2cc[n+](CCCCS)c3ccccc23)cc1.O=C(CCCS)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21.
What is the InChIKey of 1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol?
The InChIKey is WXOFCLRUFMRKCO-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H32N4O2S.C24H28N4O3S/c1-19(30)17-29(18-20(2)31)22-11-9-21(10-12-22)26-27-24-13-15-28(14-5-6-16-32)25-8-4-3-7-23(24)25;29-15-13-27(14-16-30)21-10-8-20(9-11-21)25-26-24-12-7-19-4-1-2-6-23(19)28(24)18-22(31)5-3-17-32/h3-4,7-13,15,19-20,30-31H,5-6,14,16-18H2,1-2H3;1-2,4,6-12,29-30H,3,5,13-18H2/p+2.
What are the key properties of 1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol?
1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol has a molecular weight of 907.22 g/mol, XLogP of 8.43, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-5-sulfanylpentan-2-one;1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol is sourced from PubChem (CID 123420935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).