27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene

C112H82N4O4+4 — CID 157232576

About 27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene

27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene (PubChem CID 157232576) has the molecular formula C112H82N4O4+4 and a molecular weight of 1547.91 g/mol. Its IUPAC name is 27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene
• PubChem CID: 157232576
• Molecular Formula: C112H82N4O4+4
• Molecular Weight: 1547.91 g/mol
• Exact Mass: 1546.63
• IUPAC Name: 27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene
• SMILES: CC1(C)c2c3c(cc4cc5ccccc5cc24)OC[n+]2cc4c(ccc5ccccc54)c1c2-3.CC1(C)c2c3c(cc4cc5ccccc5cc24)OC[n+]2cc4ccc5ccccc5c4c1c2-3.CC1(C)c2cc3ccccc3[n+]3c2-c2c(cc4c(ccc5ccccc54)c21)OC3.CC1(C)c2ccc[n+]3c2-c2c(cc4c(ccc5ccccc54)c21)OC3
• InChI: InChI=1S/2C31H22NO.C27H20NO.C23H18NO/c1-31(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)28-24-14-20-9-4-3-8-19(20)13-22(24)15-25-27(28)30-29(31)26-21(16-32(30)17-33-25)12-11-18-7-5-6-10-23(18)26;1-27(2)21-13-17-8-4-6-10-22(17)28-15-29-23-14-20-18-9-5-3-7-16(18)11-12-19(20)25(27)24(23)26(21)28;1-23(2)18-8-5-11-24-13-25-19-12-17-15-7-4-3-6-14(15)9-10-16(17)21(23)20(19)22(18)24/h2*3-16H,17H2,1-2H3;3-14H,15H2,1-2H3;3-12H,13H2,1-2H3/q4*+1
• InChIKey: QDTDDTITSWFKMQ-UHFFFAOYSA-N
• XLogP: 25.51
• TPSA: 52.44 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1547.91
LogP ≤ 5	25.51
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 27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene?

The IUPAC name of 27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene (CID 157232576) is 27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene?

The canonical SMILES for 27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene is CC1(C)c2c3c(cc4cc5ccccc5cc24)OC[n+]2cc4c(ccc5ccccc54)c1c2-3.CC1(C)c2c3c(cc4cc5ccccc5cc24)OC[n+]2cc4ccc5ccccc5c4c1c2-3.CC1(C)c2cc3ccccc3[n+]3c2-c2c(cc4c(ccc5ccccc54)c21)OC3.CC1(C)c2ccc[n+]3c2-c2c(cc4c(ccc5ccccc54)c21)OC3.

What is the InChIKey of 27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene?

The InChIKey is QDTDDTITSWFKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H22NO.C27H20NO.C23H18NO/c1-31(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)28-24-14-20-9-4-3-8-19(20)13-22(24)15-25-27(28)30-29(31)26-21(16-32(30)17-33-25)12-11-18-7-5-6-10-23(18)26;1-27(2)21-13-17-8-4-6-10-22(17)28-15-29-23-14-20-18-9-5-3-7-16(18)11-12-19(20)25(27)24(23)26(21)28;1-23(2)18-8-5-11-24-13-25-19-12-17-15-7-4-3-6-14(15)9-10-16(17)21(23)20(19)22(18)24/h2*3-16H,17H2,1-2H3;3-14H,15H2,1-2H3;3-12H,13H2,1-2H3/q4*+1.

What are the key properties of 27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene?

27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene has a molecular weight of 1547.91 g/mol, XLogP of 25.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27,27-dimethyl-14-oxa-16-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;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;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-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 157232576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).