1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol

C28H42N6O7S — CID 89196606

IUPAC1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol
SMILESC#Cc1c(NCCO)nc(NCCO)c(/N=N/c2cc(C)c(S(=O)(=O)CCN(CC(C)O)CC(C)O)cc2OC)c1C
InChIInChI=1S/C28H42N6O7S/c1-7-22-21(5)26(28(30-9-12-36)31-27(22)29-8-11-35)33-32-23-14-18(2)25(15-24(23)41-6)42(39,40)13-10-34(16-19(3)37)17-20(4)38/h1,14-15,19-20,35-38H,8-13,16-17H2,2-6H3,(H2,29,30,31)/b33-32+
InChIKeyQJEUNOBAAXHAEF-ULIFNZDWSA-N
MW606.75 g/mol
LogP1.75
Rot. Bonds17

About 1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol

1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol (PubChem CID 89196606) has the molecular formula C28H42N6O7S and a molecular weight of 606.75 g/mol. Its IUPAC name is 1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol
PubChem CID89196606
Molecular FormulaC28H42N6O7S
Molecular Weight606.75 g/mol
Exact Mass606.28
IUPAC Name1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol
SMILESC#Cc1c(NCCO)nc(NCCO)c(/N=N/c2cc(C)c(S(=O)(=O)CCN(CC(C)O)CC(C)O)cc2OC)c1C
InChIInChI=1S/C28H42N6O7S/c1-7-22-21(5)26(28(30-9-12-36)31-27(22)29-8-11-35)33-32-23-14-18(2)25(15-24(23)41-6)42(39,40)13-10-34(16-19(3)37)17-20(4)38/h1,14-15,19-20,35-38H,8-13,16-17H2,2-6H3,(H2,29,30,31)/b33-32+
InChIKeyQJEUNOBAAXHAEF-ULIFNZDWSA-N
XLogP1.75
TPSA189.20 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol?
The IUPAC name of 1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol (CID 89196606) is 1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol.
What is the SMILES notation for 1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol?
The canonical SMILES for 1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol is C#Cc1c(NCCO)nc(NCCO)c(/N=N/c2cc(C)c(S(=O)(=O)CCN(CC(C)O)CC(C)O)cc2OC)c1C.
What is the InChIKey of 1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol?
The InChIKey is QJEUNOBAAXHAEF-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H42N6O7S/c1-7-22-21(5)26(28(30-9-12-36)31-27(22)29-8-11-35)33-32-23-14-18(2)25(15-24(23)41-6)42(39,40)13-10-34(16-19(3)37)17-20(4)38/h1,14-15,19-20,35-38H,8-13,16-17H2,2-6H3,(H2,29,30,31)/b33-32+.
What are the key properties of 1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol?
1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol has a molecular weight of 606.75 g/mol, XLogP of 1.75, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol is sourced from PubChem (CID 89196606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).