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

C84H72N3O3+3 — CID 157227473

IUPAC27,27-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
SMILESC.C.C.CC1(C)c2cc3c(ccc4ccccc43)c3c2-c2c1cc1ccccc1[n+]2CO3.CC1(C)c2cc3c(ccc4ccccc43)c3c2-c2c1ccc[n+]2CO3.CC1(C)c2cc3cc4ccccc4cc3c3c2-c2c1c1c(ccc4ccccc41)c[n+]2CO3
InChIInChI=1S/C31H22NO.C27H20NO.C23H18NO.3CH4/c1-31(2)25-15-22-13-19-8-3-4-9-20(19)14-24(22)30-27(25)29-28(31)26-21(16-32(29)17-33-30)12-11-18-7-5-6-10-23(18)26;1-27(2)21-14-20-18-9-5-3-7-16(18)11-12-19(20)26-24(21)25-22(27)13-17-8-4-6-10-23(17)28(25)15-29-26;1-23(2)18-8-5-11-24-13-25-22-16-10-9-14-6-3-4-7-15(14)17(16)12-19(23)20(22)21(18)24;;;/h3-16H,17H2,1-2H3;3-14H,15H2,1-2H3;3-12H,13H2,1-2H3;3*1H4/q3*+1;;;
InChIKeyFWAYCXQODQFCCF-UHFFFAOYSA-N
MW1171.52 g/mol
LogP20.18
Rot. Bonds

About 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

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 (PubChem CID 157227473) has the molecular formula C84H72N3O3+3 and a molecular weight of 1171.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name27,27-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
PubChem CID157227473
Molecular FormulaC84H72N3O3+3
Molecular Weight1171.52 g/mol
Exact Mass1170.56
IUPAC Name27,27-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
SMILESC.C.C.CC1(C)c2cc3c(ccc4ccccc43)c3c2-c2c1cc1ccccc1[n+]2CO3.CC1(C)c2cc3c(ccc4ccccc43)c3c2-c2c1ccc[n+]2CO3.CC1(C)c2cc3cc4ccccc4cc3c3c2-c2c1c1c(ccc4ccccc41)c[n+]2CO3
InChIInChI=1S/C31H22NO.C27H20NO.C23H18NO.3CH4/c1-31(2)25-15-22-13-19-8-3-4-9-20(19)14-24(22)30-27(25)29-28(31)26-21(16-32(29)17-33-30)12-11-18-7-5-6-10-23(18)26;1-27(2)21-14-20-18-9-5-3-7-16(18)11-12-19(20)26-24(21)25-22(27)13-17-8-4-6-10-23(17)28(25)15-29-26;1-23(2)18-8-5-11-24-13-25-22-16-10-9-14-6-3-4-7-15(14)17(16)12-19(23)20(22)21(18)24;;;/h3-16H,17H2,1-2H3;3-14H,15H2,1-2H3;3-12H,13H2,1-2H3;3*1H4/q3*+1;;;
InChIKeyFWAYCXQODQFCCF-UHFFFAOYSA-N
XLogP20.18
TPSA39.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.52
LogP ≤ 520.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.CC1(C)c2cc3c(ccc4ccccc43)c3c2-c2c1cc1ccccc1[n+]2CO3.CC1(C)c2cc3c(ccc4ccccc43)c3c2-c2c1ccc[n+]2CO3.CC1(C)c2cc3cc4ccccc4cc3c3c2-c2c1c1c(ccc4ccccc41)c[n+]2CO3.
What is the InChIKey of 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?
The InChIKey is FWAYCXQODQFCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22NO.C27H20NO.C23H18NO.3CH4/c1-31(2)25-15-22-13-19-8-3-4-9-20(19)14-24(22)30-27(25)29-28(31)26-21(16-32(29)17-33-30)12-11-18-7-5-6-10-23(18)26;1-27(2)21-14-20-18-9-5-3-7-16(18)11-12-19(20)26-24(21)25-22(27)13-17-8-4-6-10-23(17)28(25)15-29-26;1-23(2)18-8-5-11-24-13-25-22-16-10-9-14-6-3-4-7-15(14)17(16)12-19(23)20(22)21(18)24;;;/h3-16H,17H2,1-2H3;3-14H,15H2,1-2H3;3-12H,13H2,1-2H3;3*1H4/q3*+1;;;.
What are the key properties of 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?
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 has a molecular weight of 1171.52 g/mol, XLogP of 20.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157227473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).