Bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene

C₁₀₀H₇₆N₄O₄+4 — CID 159211453

About Bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene

Bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene (PubChem CID 159211453) has the molecular formula C₁₀₀H₇₆N₄O₄+4 and a molecular weight of 1397.73 g/mol. Its IUPAC name is bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene.

Molecular Properties

• Compound Name: Bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene
• PubChem CID: 159211453
• Molecular Formula: C₁₀₀H₇₆N₄O₄+4
• Molecular Weight: 1397.73 g/mol
• Exact Mass: 1396.58
• IUPAC Name: bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene
• SMILES: CC1(C)c2cc3ccccc3[n+]3c2-c2c(cc4cc5ccccc5cc4c21)OC3.CC1(C)c2cc3ccccc3[n+]3c2-c2c(cc4cc5ccccc5cc4c21)OC3.CC1(C)c2ccc[n+]3c2-c2c(cc4cc5ccccc5cc4c21)OC3.CC1(C)c2cccc3c2-c2c1c1c(ccc4ccccc41)c[n+]2CO3
• InChI: InChI=1S/2C27H20NO.2C23H18NO/c2*1-27(2)21-13-18-9-5-6-10-22(18)28-15-29-23-14-19-11-16-7-3-4-8-17(16)12-20(19)25(27)24(23)26(21)28;1-23(2)18-8-5-9-24-13-25-19-12-16-10-14-6-3-4-7-15(14)11-17(16)21(23)20(19)22(18)24;1-23(2)17-8-5-9-18-20(17)22-21(23)19-15(12-24(22)13-25-18)11-10-14-6-3-4-7-16(14)19/h2*3-14H,15H2,1-2H3;2*3-12H,13H2,1-2H3/q4*+1
• InChIKey: ZBTOBJYAARNELJ-UHFFFAOYSA-N
• XLogP: 22.05
• TPSA: 52.44 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1397.73
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 Bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene?

The IUPAC name of Bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene (CID 159211453) is bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene.

What is the SMILES notation for Bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene?

The canonical SMILES for Bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene is CC1(C)c2cc3ccccc3[n+]3c2-c2c(cc4cc5ccccc5cc4c21)OC3.CC1(C)c2cc3ccccc3[n+]3c2-c2c(cc4cc5ccccc5cc4c21)OC3.CC1(C)c2ccc[n+]3c2-c2c(cc4cc5ccccc5cc4c21)OC3.CC1(C)c2cccc3c2-c2c1c1c(ccc4ccccc41)c[n+]2CO3.

What is the InChIKey of Bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene?

The InChIKey is ZBTOBJYAARNELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H20NO.2C23H18NO/c2*1-27(2)21-13-18-9-5-6-10-22(18)28-15-29-23-14-19-11-16-7-3-4-8-17(16)12-20(19)25(27)24(23)26(21)28;1-23(2)18-8-5-9-24-13-25-19-12-16-10-14-6-3-4-7-15(14)11-17(16)21(23)20(19)22(18)24;1-23(2)17-8-5-9-18-20(17)22-21(23)19-15(12-24(22)13-25-18)11-10-14-6-3-4-7-16(14)19/h2*3-14H,15H2,1-2H3;2*3-12H,13H2,1-2H3/q4*+1.

What are the key properties of Bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene?

Bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene has a molecular weight of 1397.73 g/mol, XLogP of 22.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.02,11.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene is sourced from PubChem (CID 159211453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159211453 — identifiers, structure, computed properties (public domain)

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