12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene

C106H130N2O20S2 — CID 139176393

IUPAC12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene
SMILESCCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCN(S(=O)(=O)c1ccc(C)cc1)CCOCCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.CCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCN(S(=O)(=O)c1ccc(C)cc1)CCOCCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2
InChIInChI=1S/2C53H65NO10S/c2*1-4-24-61-50-41-10-6-11-42(50)37-46-15-9-17-48-39-44-13-7-12-43(51(44)62-25-5-2)38-47-16-8-14-45(36-41)52(47)63-34-32-59-30-28-57-26-22-54(65(55,56)49-20-18-40(3)19-21-49)23-27-58-29-31-60-33-35-64-53(46)48/h2*6-21H,4-5,22-39H2,1-3H3
InChIKeyFJTANUHDBAJQBH-UHFFFAOYSA-N
MW1816.33 g/mol
LogP17.56
Rot. Bonds16

About 12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene

12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene (PubChem CID 139176393) has the molecular formula C106H130N2O20S2 and a molecular weight of 1816.33 g/mol. Its IUPAC name is 12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene.

Molecular Properties

Compound Name12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene
PubChem CID139176393
Molecular FormulaC106H130N2O20S2
Molecular Weight1816.33 g/mol
Exact Mass1814.87
IUPAC Name12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene
SMILESCCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCN(S(=O)(=O)c1ccc(C)cc1)CCOCCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.CCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCN(S(=O)(=O)c1ccc(C)cc1)CCOCCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2
InChIInChI=1S/2C53H65NO10S/c2*1-4-24-61-50-41-10-6-11-42(50)37-46-15-9-17-48-39-44-13-7-12-43(51(44)62-25-5-2)38-47-16-8-14-45(36-41)52(47)63-34-32-59-30-28-57-26-22-54(65(55,56)49-20-18-40(3)19-21-49)23-27-58-29-31-60-33-35-64-53(46)48/h2*6-21H,4-5,22-39H2,1-3H3
InChIKeyFJTANUHDBAJQBH-UHFFFAOYSA-N
XLogP17.56
TPSA222.44 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001816.33
LogP ≤ 517.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene?
The IUPAC name of 12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene (CID 139176393) is 12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene.
What is the SMILES notation for 12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene?
The canonical SMILES for 12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene is CCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCN(S(=O)(=O)c1ccc(C)cc1)CCOCCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.CCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCN(S(=O)(=O)c1ccc(C)cc1)CCOCCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.
What is the InChIKey of 12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene?
The InChIKey is FJTANUHDBAJQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C53H65NO10S/c2*1-4-24-61-50-41-10-6-11-42(50)37-46-15-9-17-48-39-44-13-7-12-43(51(44)62-25-5-2)38-47-16-8-14-45(36-41)52(47)63-34-32-59-30-28-57-26-22-54(65(55,56)49-20-18-40(3)19-21-49)23-27-58-29-31-60-33-35-64-53(46)48/h2*6-21H,4-5,22-39H2,1-3H3.
What are the key properties of 12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene?
12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene has a molecular weight of 1816.33 g/mol, XLogP of 17.56, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene is sourced from PubChem (CID 139176393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).