31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene

C93H66N3O3+3 — CID 159936694

About 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene

31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene (PubChem CID 159936694) has the molecular formula C93H66N3O3+3 and a molecular weight of 1273.57 g/mol. Its IUPAC name is 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene
• PubChem CID: 159936694
• Molecular Formula: C93H66N3O3+3
• Molecular Weight: 1273.57 g/mol
• Exact Mass: 1272.51
• IUPAC Name: 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene
• SMILES: CC1(C)c2c3c(cc4cc5ccccc5cc24)OC[n+]2cc4c(ccc5ccccc54)c1c2-3.CC1(C)c2cc3c4ccccc4ccc3[n+]3c2-c2c(cc4cc5ccccc5cc4c21)OC3.CC1(C)c2cc3ccc4ccccc4c3[n+]3c2-c2c(cc4cc5ccccc5cc4c21)OC3
• InChI: InChI=1S/3C31H22NO/c1-31(2)25-16-24-22-10-6-5-7-18(22)11-12-26(24)32-17-33-27-15-21-13-19-8-3-4-9-20(19)14-23(21)29(31)28(27)30(25)32;1-31(2)28-24-14-20-9-4-3-8-19(20)13-21(24)15-26-27(28)30-29(31)23-12-11-18-7-5-6-10-22(18)25(23)16-32(30)17-33-26;1-31(2)25-15-21-12-11-18-7-5-6-10-23(18)29(21)32-17-33-26-16-22-13-19-8-3-4-9-20(19)14-24(22)28(31)27(26)30(25)32/h3*3-16H,17H2,1-2H3/q3*+1
• InChIKey: QYKPSYNGOJJGBO-UHFFFAOYSA-N
• XLogP: 21.73
• TPSA: 39.33 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.57
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene?

The IUPAC name of 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene (CID 159936694) is 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene.

What is the SMILES notation for 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene?

The canonical SMILES for 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene is CC1(C)c2c3c(cc4cc5ccccc5cc24)OC[n+]2cc4c(ccc5ccccc54)c1c2-3.CC1(C)c2cc3c4ccccc4ccc3[n+]3c2-c2c(cc4cc5ccccc5cc4c21)OC3.CC1(C)c2cc3ccc4ccccc4c3[n+]3c2-c2c(cc4cc5ccccc5cc4c21)OC3.

What is the InChIKey of 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene?

The InChIKey is QYKPSYNGOJJGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C31H22NO/c1-31(2)25-16-24-22-10-6-5-7-18(22)11-12-26(24)32-17-33-27-15-21-13-19-8-3-4-9-20(19)14-23(21)29(31)28(27)30(25)32;1-31(2)28-24-14-20-9-4-3-8-19(20)13-21(24)15-26-27(28)30-29(31)23-12-11-18-7-5-6-10-22(18)25(23)16-32(30)17-33-26;1-31(2)25-15-21-12-11-18-7-5-6-10-23(18)29(21)32-17-33-26-16-22-13-19-8-3-4-9-20(19)14-24(22)28(31)27(26)30(25)32/h3*3-16H,17H2,1-2H3/q3*+1.

What are the key properties of 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene?

31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene has a molecular weight of 1273.57 g/mol, XLogP of 21.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.018,23]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.019,24]hentriaconta-1(30),2,4,6,8,10,12,16(29),17,19,21,23,25,27-tetradecaene is sourced from PubChem (CID 159936694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).