bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

C92H73N4O4+3 — CID 157150941

About bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 157150941) has the molecular formula C92H73N4O4+3 and a molecular weight of 1298.62 g/mol. Its IUPAC name is bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
• PubChem CID: 157150941
• Molecular Formula: C92H73N4O4+3
• Molecular Weight: 1298.62 g/mol
• Exact Mass: 1297.56
• IUPAC Name: bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
• SMILES: CC1(C)c2c3c(cc4ccccc24)OC[n+]2cc4ccccc4c1c2-3.CC1(C)c2c3c(cc4ccccc24)OC[n+]2cc4ccccc4c1c2-3.CC1(C)c2ccc[n+]3c2-c2c(cc4ccccc4c21)OC3.COc1cc2ccccc2c2c1-c1ncc3cc4ccccc4cc3c1C2(C)C
• InChI: InChI=1S/C27H21NO.2C23H18NO.C19H16NO/c1-27(2)24-20-11-7-6-10-18(20)14-22(29-3)23(24)26-25(27)21-13-17-9-5-4-8-16(17)12-19(21)15-28-26;2*1-23(2)20-16-9-5-3-7-14(16)11-18-19(20)22-21(23)17-10-6-4-8-15(17)12-24(22)13-25-18;1-19(2)14-8-5-9-20-11-21-15-10-12-6-3-4-7-13(12)17(19)16(15)18(14)20/h4-15H,1-3H3;2*3-12H,13H2,1-2H3;3-10H,11H2,1-2H3/q;3*+1
• InChIKey: KFWXNPMXNMRJFJ-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 61.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1298.62
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

The IUPAC name of bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (CID 157150941) is bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

What is the SMILES notation for bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

The canonical SMILES for bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is CC1(C)c2c3c(cc4ccccc24)OC[n+]2cc4ccccc4c1c2-3.CC1(C)c2c3c(cc4ccccc24)OC[n+]2cc4ccccc4c1c2-3.CC1(C)c2ccc[n+]3c2-c2c(cc4ccccc4c21)OC3.COc1cc2ccccc2c2c1-c1ncc3cc4ccccc4cc3c1C2(C)C.

What is the InChIKey of bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

The InChIKey is KFWXNPMXNMRJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO.2C23H18NO.C19H16NO/c1-27(2)24-20-11-7-6-10-18(20)14-22(29-3)23(24)26-25(27)21-13-17-9-5-4-8-16(17)12-19(21)15-28-26;2*1-23(2)20-16-9-5-3-7-14(16)11-18-19(20)22-21(23)17-10-6-4-8-15(17)12-24(22)13-25-18;1-19(2)14-8-5-9-20-11-21-15-10-12-6-3-4-7-13(12)17(19)16(15)18(14)20/h4-15H,1-3H3;2*3-12H,13H2,1-2H3;3-10H,11H2,1-2H3/q;3*+1.

What are the key properties of bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 1298.62 g/mol, XLogP of 20.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis(23,23-dimethyl-11-oxa-9-azoniahexacyclo[18.2.1.02,7.09,22.012,21.014,19]tricosa-1(22),2,4,6,8,12,14,16,18,20-decaene);19,19-dimethyl-10-oxa-12-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene;16-methoxy-25,25-dimethyl-13-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 157150941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).