1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol

C25H33N4O2S+ — CID 59538288

IUPAC1-[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
InChIInChI=1S/C25H32N4O2S/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/h3-4,7-13,15,19-20,30-31H,5-6,14,16-18H2,1-2H3/p+1
InChIKeyNRDZKVHTPGVLSU-UHFFFAOYSA-O
MW453.63 g/mol
LogP4.82
Rot. Bonds11

About 1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol

1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol (PubChem CID 59538288) has the molecular formula C25H33N4O2S+ and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol
PubChem CID59538288
Molecular FormulaC25H33N4O2S+
Molecular Weight453.63 g/mol
Exact Mass453.23
IUPAC Name1-[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
InChIInChI=1S/C25H32N4O2S/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/h3-4,7-13,15,19-20,30-31H,5-6,14,16-18H2,1-2H3/p+1
InChIKeyNRDZKVHTPGVLSU-UHFFFAOYSA-O
XLogP4.82
TPSA72.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[N-(2-hydroxyethyl)-4-[[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]methyl]anilino]ethanol
CID 44286421
4-((p-(Dimethylamino)phenyl)azo)quinoline
CID 86911
1-[(7-Fluoroquinolin-4-yl)-methylamino]-3-methoxypropan-2-ol
CID 71871220
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-indol-1-ylpropan-2-ol
CID 177371280
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylindol-1-yl)propan-2-ol
CID 177371282
5-((p-(Dimethylamino)phenyl)azo)quinoline
CID 87103
2-[N-(2-hydroxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]ethanol
CID 53315204
2-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-4-yl]-(2-hydroxyethyl)amino]ethanol
CID 5961847
2-[Ethyl-[4-[(7-fluoroquinolin-4-yl)-methylamino]butyl]amino]ethanol
CID 69302600
1-[2-Hydroxypropyl-[2-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl-methylamino]ethyl]amino]propan-2-ol
CID 71202653
(e)-4-(4-(Dimethylamino)styryl)-1-(2-hydroxyethyl) quinolin-1-ium chloride
CID 168475122
1-(2-Hydroxyethyl)-4-((1e,3e,5e)-7-((z)-1-(2-hydroxyethyl)-quinoline-4(1h)-ylidene)hepta-1,3,5-trien-1-yl)quinoline-1-ium chloride
CID 177924026

Frequently Asked Questions

What is the IUPAC name of 1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol?
The IUPAC name of 1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol (CID 59538288) is 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-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol?
The canonical SMILES for 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.
What is the InChIKey of 1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol?
The InChIKey is NRDZKVHTPGVLSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32N4O2S/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/h3-4,7-13,15,19-20,30-31H,5-6,14,16-18H2,1-2H3/p+1.
What are the key properties of 1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol?
1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol has a molecular weight of 453.63 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(2-hydroxypropyl)-4-[[1-(4-sulfanylbutyl)quinolin-1-ium-4-yl]diazenyl]anilino]propan-2-ol is sourced from PubChem (CID 59538288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).