27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene

C81H60N3O3+3 — CID 157404832

About 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene

27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene (PubChem CID 157404832) has the molecular formula C81H60N3O3+3 and a molecular weight of 1123.39 g/mol. Its IUPAC name is 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene
• PubChem CID: 157404832
• Molecular Formula: C81H60N3O3+3
• Molecular Weight: 1123.39 g/mol
• Exact Mass: 1122.46
• IUPAC Name: 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene
• SMILES: CC1(C)c2cc3ccccc3c3c2-c2c1c1c(ccc4ccccc41)c[n+]2CO3.CC1(C)c2cc3ccccc3c3c2-c2c1c1ccc4ccccc4c1c[n+]2CO3.CC1(C)c2cc3ccccc3c3c2-c2c1cc1ccc4ccccc4c1[n+]2CO3
• InChI: InChI=1S/3C27H20NO/c1-27(2)21-13-17-8-4-6-10-20(17)26-23(21)25-24(27)22-18(14-28(25)15-29-26)12-11-16-7-3-5-9-19(16)22;1-27(2)21-13-17-8-4-6-10-20(17)26-23(21)25-22(27)14-18-12-11-16-7-3-5-9-19(16)24(18)28(25)15-29-26;1-27(2)22-13-17-8-4-6-10-19(17)26-23(22)25-24(27)20-12-11-16-7-3-5-9-18(16)21(20)14-28(25)15-29-26/h3*3-14H,15H2,1-2H3/q3*+1
• InChIKey: BBCLAXNZIFPNTL-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 39.33 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.39
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene?

The IUPAC name of 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene (CID 157404832) is 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene.

What is the SMILES notation for 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene?

The canonical SMILES for 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene is CC1(C)c2cc3ccccc3c3c2-c2c1c1c(ccc4ccccc41)c[n+]2CO3.CC1(C)c2cc3ccccc3c3c2-c2c1c1ccc4ccccc4c1c[n+]2CO3.CC1(C)c2cc3ccccc3c3c2-c2c1cc1ccc4ccccc4c1[n+]2CO3.

What is the InChIKey of 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene?

The InChIKey is BBCLAXNZIFPNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H20NO/c1-27(2)21-13-17-8-4-6-10-20(17)26-23(21)25-24(27)22-18(14-28(25)15-29-26)12-11-16-7-3-5-9-19(16)22;1-27(2)21-13-17-8-4-6-10-20(17)26-23(21)25-22(27)14-18-12-11-16-7-3-5-9-19(16)24(18)28(25)15-29-26;1-27(2)22-13-17-8-4-6-10-19(17)26-23(22)25-24(27)20-12-11-16-7-3-5-9-18(16)21(20)14-28(25)15-29-26/h3*3-14H,15H2,1-2H3/q3*+1.

What are the key properties of 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene?

27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene has a molecular weight of 1123.39 g/mol, XLogP of 18.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.03,12.06,11.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene is sourced from PubChem (CID 157404832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).