3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol

C62H58N4O4+4 — CID 11981680

About 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol

3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol (PubChem CID 11981680) has the molecular formula C62H58N4O4+4 and a molecular weight of 923.17 g/mol. Its IUPAC name is 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol.

Molecular Properties

• Compound Name: 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol
• PubChem CID: 11981680
• Molecular Formula: C62H58N4O4+4
• Molecular Weight: 923.17 g/mol
• Exact Mass: 922.44
• IUPAC Name: 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol
• SMILES: Oc1c2cccc1Cc1cccc3c1OCCC[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)CCCOc1c(cccc1Cc1cccc(c1O)C3)C2
• InChI: InChI=1S/C62H56N4O4/c67-59-51-7-1-8-52(59)40-56-12-4-14-58-42-54-10-2-9-53(60(54)68)41-57-13-3-11-55(39-51)61(57)69-37-5-27-63-29-19-47(20-30-63)49-23-33-65(34-24-49)43-45-15-17-46(18-16-45)44-66-35-25-50(26-36-66)48-21-31-64(32-22-48)28-6-38-70-62(56)58/h1-4,7-26,29-36H,5-6,27-28,37-44H2/q+2/p+2
• InChIKey: YTYRMYMBCABMNR-UHFFFAOYSA-P
• XLogP: 9.61
• TPSA: 74.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.17
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol?

The IUPAC name of 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol (CID 11981680) is 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol.

What is the SMILES notation for 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol?

The canonical SMILES for 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol is Oc1c2cccc1Cc1cccc3c1OCCC[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)CCCOc1c(cccc1Cc1cccc(c1O)C3)C2.

What is the InChIKey of 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol?

The InChIKey is YTYRMYMBCABMNR-UHFFFAOYSA-P. The full InChI is InChI=1S/C62H56N4O4/c67-59-51-7-1-8-52(59)40-56-12-4-14-58-42-54-10-2-9-53(60(54)68)41-57-13-3-11-55(39-51)61(57)69-37-5-27-63-29-19-47(20-30-63)49-23-33-65(34-24-49)43-45-15-17-46(18-16-45)44-66-35-25-50(26-36-66)48-21-31-64(32-22-48)28-6-38-70-62(56)58/h1-4,7-26,29-36H,5-6,27-28,37-44H2/q+2/p+2.

What are the key properties of 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol?

3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol has a molecular weight of 923.17 g/mol, XLogP of 9.61, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol is sourced from PubChem (CID 11981680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).