bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol

C57H68Br4N2O15 — CID 139203602

IUPACbis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
SMILESCC(C)=O.CC(C)=O.CC(C)=O.CCC1c2cc(c(O)c(Br)c2O)[C@H](CC)c2cc(c(O)c(Br)c2O)C(CC)c2cc(c(O)c(Br)c2O)[C@@H](CC)c2cc1c(O)c(Br)c2O.COc1cc[n+]([O-])cc1.COc1cc[n+]([O-])cc1
InChIInChI=1S/C36H36Br4O8.2C6H7NO2.3C3H6O/c1-5-13-17-9-19(31(43)25(37)29(17)41)14(6-2)21-11-23(35(47)27(39)33(21)45)16(8-4)24-12-22(34(46)28(40)36(24)48)15(7-3)20-10-18(13)30(42)26(38)32(20)44;2*1-9-6-2-4-7(8)5-3-6;3*1-3(2)4/h9-16,41-48H,5-8H2,1-4H3;2*2-5H,1H3;3*1-2H3/t13-,14?,15?,16-;;;;;
InChIKeyPLNYQPPAXIMFCF-HBFSBELSSA-N
MW1340.79 g/mol
LogP13.31
Rot. Bonds6

About bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol

bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol (PubChem CID 139203602) has the molecular formula C57H68Br4N2O15 and a molecular weight of 1340.79 g/mol. Its IUPAC name is bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol.

Molecular Properties

Compound Namebis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
PubChem CID139203602
Molecular FormulaC57H68Br4N2O15
Molecular Weight1340.79 g/mol
Exact Mass1336.14
IUPAC Namebis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
SMILESCC(C)=O.CC(C)=O.CC(C)=O.CCC1c2cc(c(O)c(Br)c2O)[C@H](CC)c2cc(c(O)c(Br)c2O)C(CC)c2cc(c(O)c(Br)c2O)[C@@H](CC)c2cc1c(O)c(Br)c2O.COc1cc[n+]([O-])cc1.COc1cc[n+]([O-])cc1
InChIInChI=1S/C36H36Br4O8.2C6H7NO2.3C3H6O/c1-5-13-17-9-19(31(43)25(37)29(17)41)14(6-2)21-11-23(35(47)27(39)33(21)45)16(8-4)24-12-22(34(46)28(40)36(24)48)15(7-3)20-10-18(13)30(42)26(38)32(20)44;2*1-9-6-2-4-7(8)5-3-6;3*1-3(2)4/h9-16,41-48H,5-8H2,1-4H3;2*2-5H,1H3;3*1-2H3/t13-,14?,15?,16-;;;;;
InChIKeyPLNYQPPAXIMFCF-HBFSBELSSA-N
XLogP13.31
TPSA285.39 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001340.79
LogP ≤ 513.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol?
The IUPAC name of bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol (CID 139203602) is bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol.
What is the SMILES notation for bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol?
The canonical SMILES for bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol is CC(C)=O.CC(C)=O.CC(C)=O.CCC1c2cc(c(O)c(Br)c2O)[C@H](CC)c2cc(c(O)c(Br)c2O)C(CC)c2cc(c(O)c(Br)c2O)[C@@H](CC)c2cc1c(O)c(Br)c2O.COc1cc[n+]([O-])cc1.COc1cc[n+]([O-])cc1.
What is the InChIKey of bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol?
The InChIKey is PLNYQPPAXIMFCF-HBFSBELSSA-N. The full InChI is InChI=1S/C36H36Br4O8.2C6H7NO2.3C3H6O/c1-5-13-17-9-19(31(43)25(37)29(17)41)14(6-2)21-11-23(35(47)27(39)33(21)45)16(8-4)24-12-22(34(46)28(40)36(24)48)15(7-3)20-10-18(13)30(42)26(38)32(20)44;2*1-9-6-2-4-7(8)5-3-6;3*1-3(2)4/h9-16,41-48H,5-8H2,1-4H3;2*2-5H,1H3;3*1-2H3/t13-,14?,15?,16-;;;;;.
What are the key properties of bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol?
bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol has a molecular weight of 1340.79 g/mol, XLogP of 13.31, 6 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol is sourced from PubChem (CID 139203602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).