S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate

C25H30N5O4S+ — CID 59538276

IUPACS-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21
InChIInChI=1S/C25H29N5O4S/c1-19(33)35-17-11-26-25(34)18-30-12-3-4-22-23(5-2-6-24(22)30)28-27-20-7-9-21(10-8-20)29(13-15-31)14-16-32/h2-10,12,31-32H,11,13-18H2,1H3/p+1
InChIKeyCUCVMDFZULKIBB-UHFFFAOYSA-O
MW496.61 g/mol
LogP2.73
Rot. Bonds12

About S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate

S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate (PubChem CID 59538276) has the molecular formula C25H30N5O4S+ and a molecular weight of 496.61 g/mol. Its IUPAC name is S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate
PubChem CID59538276
Molecular FormulaC25H30N5O4S+
Molecular Weight496.61 g/mol
Exact Mass496.20
IUPAC NameS-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21
InChIInChI=1S/C25H29N5O4S/c1-19(33)35-17-11-26-25(34)18-30-12-3-4-22-23(5-2-6-24(22)30)28-27-20-7-9-21(10-8-20)29(13-15-31)14-16-32/h2-10,12,31-32H,11,13-18H2,1H3/p+1
InChIKeyCUCVMDFZULKIBB-UHFFFAOYSA-O
XLogP2.73
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-2-[2-oxo-2-(quinolin-5-ylamino)ethyl]sulfanylacetamide
CID 16323484
N-(4-methylphenyl)-2-[2-oxo-2-(quinolin-5-ylamino)ethyl]sulfanylacetamide
CID 16233434
2-tert-butylsulfanyl-N-quinolin-5-ylacetamide
CID 8895127
N-[2-(dimethylamino)ethyl]-N'-(quinolin-5-yl)ethanediamide
CID 16426438
2-[[2-oxo-2-(quinolin-5-ylamino)ethyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 33216964
N-[2-(diethylamino)ethyl]-N'-(quinolin-5-yl)ethanediamide
CID 16423642
2-(4-acetylpiperazin-1-yl)-N-quinolin-5-ylacetamide
CID 17428284
N-(3-acetamidophenyl)-2-((1-(2-morpholino-2-oxoethyl)-1H-indol-3-yl)thio)acetamide
CID 27396723
N-[3-(diethylamino)propyl]-N'-(quinolin-5-yl)ethanediamide
CID 8071859
N-(2-phenylethyl)-N'-(quinolin-5-yl)ethanediamide
CID 8072120
N-[3-(morpholin-4-yl)propyl]-N'-(quinolin-5-yl)ethanediamide
CID 8072791
N-[3-(dimethylamino)propyl]-N'-(quinolin-5-yl)ethanediamide
CID 8073733

Frequently Asked Questions

What is the IUPAC name of S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate (CID 59538276) is S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate is CC(=O)SCCNC(=O)C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21.
What is the InChIKey of S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate?
The InChIKey is CUCVMDFZULKIBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N5O4S/c1-19(33)35-17-11-26-25(34)18-30-12-3-4-22-23(5-2-6-24(22)30)28-27-20-7-9-21(10-8-20)29(13-15-31)14-16-32/h2-10,12,31-32H,11,13-18H2,1H3/p+1.
What are the key properties of S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate?
S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate has a molecular weight of 496.61 g/mol, XLogP of 2.73, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 59538276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).