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

C31H22NO+ — CID 58049960

IUPAC31,31-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
SMILESCC1(C)c2c3c(cc4c2ccc2ccccc24)OC[n+]2cc4ccc5ccccc5c4c1c2-3
InChIInChI=1S/C31H22NO/c1-31(2)28-23-14-13-18-7-3-5-9-21(18)24(23)15-25-27(28)30-29(31)26-20(16-32(30)17-33-25)12-11-19-8-4-6-10-22(19)26/h3-16H,17H2,1-2H3/q+1
InChIKeyLJYBEYCPNPHEKS-UHFFFAOYSA-N
MW424.52 g/mol
LogP7.24
Rot. Bonds

About 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

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 (PubChem CID 58049960) has the molecular formula C31H22NO+ and a molecular weight of 424.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name31,31-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
PubChem CID58049960
Molecular FormulaC31H22NO+
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name31,31-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
SMILESCC1(C)c2c3c(cc4c2ccc2ccccc24)OC[n+]2cc4ccc5ccccc5c4c1c2-3
InChIInChI=1S/C31H22NO/c1-31(2)28-23-14-13-18-7-3-5-9-21(18)24(23)15-25-27(28)30-29(31)26-20(16-32(30)17-33-25)12-11-19-8-4-6-10-22(19)26/h3-16H,17H2,1-2H3/q+1
InChIKeyLJYBEYCPNPHEKS-UHFFFAOYSA-N
XLogP7.24
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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[26.2.1.02,11.03,8.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene
CID 58050004
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
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
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
10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 121430809
21,21-dimethyl-17-(10-phenanthren-3-ylanthracen-9-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724763

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2c3c(cc4c2ccc2ccccc24)OC[n+]2cc4ccc5ccccc5c4c1c2-3.
What is the InChIKey of 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?
The InChIKey is LJYBEYCPNPHEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22NO/c1-31(2)28-23-14-13-18-7-3-5-9-21(18)24(23)15-25-27(28)30-29(31)26-20(16-32(30)17-33-25)12-11-19-8-4-6-10-22(19)26/h3-16H,17H2,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 424.52 g/mol, XLogP of 7.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58049960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).