2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate

C32H36N2O7S — CID 87114995

IUPAC2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate
SMILES[3H]Cc1c([3H])c([3H])c(S(=O)(=O)OCCOCCOCCOc2ccc3nc(-c4ccc(N5CCOCC5)cc4)ccc3c2)c([3H])c1[3H]
InChIInChI=1S/C32H36N2O7S/c1-25-2-10-30(11-3-25)42(35,36)41-23-21-39-19-18-38-20-22-40-29-9-13-32-27(24-29)6-12-31(33-32)26-4-7-28(8-5-26)34-14-16-37-17-15-34/h2-13,24H,14-23H2,1H3/i1T,2T,3T,10T,11T
InChIKeyOQYQGTKONBKOOS-CJDFBVBWSA-N
MW602.75 g/mol
LogP4.86
Rot. Bonds15

About 2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate

2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate (PubChem CID 87114995) has the molecular formula C32H36N2O7S and a molecular weight of 602.75 g/mol. Its IUPAC name is 2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate
PubChem CID87114995
Molecular FormulaC32H36N2O7S
Molecular Weight602.75 g/mol
Exact Mass602.27
IUPAC Name2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate
SMILES[3H]Cc1c([3H])c([3H])c(S(=O)(=O)OCCOCCOCCOc2ccc3nc(-c4ccc(N5CCOCC5)cc4)ccc3c2)c([3H])c1[3H]
InChIInChI=1S/C32H36N2O7S/c1-25-2-10-30(11-3-25)42(35,36)41-23-21-39-19-18-38-20-22-40-29-9-13-32-27(24-29)6-12-31(33-32)26-4-7-28(8-5-26)34-14-16-37-17-15-34/h2-13,24H,14-23H2,1H3/i1T,2T,3T,10T,11T
InChIKeyOQYQGTKONBKOOS-CJDFBVBWSA-N
XLogP4.86
TPSA96.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.75
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate?
The IUPAC name of 2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate (CID 87114995) is 2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate.
What is the SMILES notation for 2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate?
The canonical SMILES for 2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate is [3H]Cc1c([3H])c([3H])c(S(=O)(=O)OCCOCCOCCOc2ccc3nc(-c4ccc(N5CCOCC5)cc4)ccc3c2)c([3H])c1[3H].
What is the InChIKey of 2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate?
The InChIKey is OQYQGTKONBKOOS-CJDFBVBWSA-N. The full InChI is InChI=1S/C32H36N2O7S/c1-25-2-10-30(11-3-25)42(35,36)41-23-21-39-19-18-38-20-22-40-29-9-13-32-27(24-29)6-12-31(33-32)26-4-7-28(8-5-26)34-14-16-37-17-15-34/h2-13,24H,14-23H2,1H3/i1T,2T,3T,10T,11T.
What are the key properties of 2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate?
2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate has a molecular weight of 602.75 g/mol, XLogP of 4.86, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(4-morpholin-4-ylphenyl)quinolin-6-yl]oxyethoxy]ethoxy]ethyl 2,3,5,6-tetratritio-4-(tritiomethyl)benzenesulfonate is sourced from PubChem (CID 87114995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).