27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene

C81H60N3O3+3 — CID 158741486

IUPAC27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene
SMILESCC1(C)c2c3c(cc4ccccc24)OC[n+]2cc4c(ccc5ccccc54)c1c2-3.CC1(C)c2c3c(cc4ccccc24)OC[n+]2cc4ccc5ccccc5c4c1c2-3.CC1(C)c2cc3ccc4ccccc4c3[n+]3c2-c2c(cc4ccccc4c21)OC3
InChIInChI=1S/3C27H20NO/c1-27(2)21-13-18-12-11-16-7-3-6-10-20(16)25(18)28-15-29-22-14-17-8-4-5-9-19(17)24(27)23(22)26(21)28;1-27(2)24-20-10-6-4-8-17(20)13-21-23(24)26-25(27)22-18(14-28(26)15-29-21)12-11-16-7-3-5-9-19(16)22;1-27(2)24-19-10-6-4-8-17(19)13-22-23(24)26-25(27)20-12-11-16-7-3-5-9-18(16)21(20)14-28(26)15-29-22/h3*3-14H,15H2,1-2H3/q3*+1
InChIKeyVSYOXYYGQLFTDY-UHFFFAOYSA-N
MW1123.39 g/mol
LogP18.27
Rot. Bonds

About 27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene

27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene (PubChem CID 158741486) has the molecular formula C81H60N3O3+3 and a molecular weight of 1123.39 g/mol. Its IUPAC name is 27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene
PubChem CID158741486
Molecular FormulaC81H60N3O3+3
Molecular Weight1123.39 g/mol
Exact Mass1122.46
IUPAC Name27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene
SMILESCC1(C)c2c3c(cc4ccccc24)OC[n+]2cc4c(ccc5ccccc54)c1c2-3.CC1(C)c2c3c(cc4ccccc24)OC[n+]2cc4ccc5ccccc5c4c1c2-3.CC1(C)c2cc3ccc4ccccc4c3[n+]3c2-c2c(cc4ccccc4c21)OC3
InChIInChI=1S/3C27H20NO/c1-27(2)21-13-18-12-11-16-7-3-6-10-20(16)25(18)28-15-29-22-14-17-8-4-5-9-19(17)24(27)23(22)26(21)28;1-27(2)24-20-10-6-4-8-17(20)13-21-23(24)26-25(27)22-18(14-28(26)15-29-21)12-11-16-7-3-5-9-19(16)22;1-27(2)24-19-10-6-4-8-17(19)13-22-23(24)26-25(27)20-12-11-16-7-3-5-9-18(16)21(20)14-28(26)15-29-22/h3*3-14H,15H2,1-2H3/q3*+1
InChIKeyVSYOXYYGQLFTDY-UHFFFAOYSA-N
XLogP18.27
TPSA39.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.39
LogP ≤ 518.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene with MolForge

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Related Compounds

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
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
31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-15-oxa-13-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 161497214
31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.018,27.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene
CID 58049960
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
31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene
CID 58050004
31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.018,27.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene
CID 58049987
23,23-dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene;bis(19,19-dimethyl-11-oxa-9-azoniapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(18),2,4,6,8,12,14,16-octaene);19,19-dimethyl-11-oxa-9-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1,3,5,7,9(18),12,14,16-octaene
CID 160535512
27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.04,9.013,26.016,25.017,22]heptacosa-1(26),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene;31,31-dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene;methane
CID 157227473
anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene
CID 160670506
15,15-dimethylhexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene;25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;ethane;propane
CID 159869299
bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene
CID 158405824

Frequently Asked Questions

What is the IUPAC name of 27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene?
The IUPAC name of 27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene (CID 158741486) is 27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene.
What is the SMILES notation for 27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene?
The canonical SMILES for 27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene is CC1(C)c2c3c(cc4ccccc24)OC[n+]2cc4c(ccc5ccccc54)c1c2-3.CC1(C)c2c3c(cc4ccccc24)OC[n+]2cc4ccc5ccccc5c4c1c2-3.CC1(C)c2cc3ccc4ccccc4c3[n+]3c2-c2c(cc4ccccc4c21)OC3.
What is the InChIKey of 27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene?
The InChIKey is VSYOXYYGQLFTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H20NO/c1-27(2)21-13-18-12-11-16-7-3-6-10-20(16)25(18)28-15-29-22-14-17-8-4-5-9-19(17)24(27)23(22)26(21)28;1-27(2)24-20-10-6-4-8-17(20)13-21-23(24)26-25(27)22-18(14-28(26)15-29-21)12-11-16-7-3-5-9-19(16)22;1-27(2)24-19-10-6-4-8-17(19)13-22-23(24)26-25(27)20-12-11-16-7-3-5-9-18(16)21(20)14-28(26)15-29-22/h3*3-14H,15H2,1-2H3/q3*+1.
What are the key properties of 27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene?
27,27-dimethyl-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-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-10-oxa-12-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene;27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.05,10.013,26.016,25.018,23]heptacosa-1,3,5,7,9,11,13(26),16,18,20,22,24-dodecaene is sourced from PubChem (CID 158741486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).