31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene

C31H22NO+ — CID 58049957

IUPAC31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene
SMILESCC1(C)c2cc3cc4ccccc4cc3[n+]3c2-c2c(cc4c(ccc5ccccc54)c21)OC3
InChIInChI=1S/C31H22NO/c1-31(2)25-14-21-13-19-8-3-4-9-20(19)15-26(21)32-17-33-27-16-24-22-10-6-5-7-18(22)11-12-23(24)29(31)28(27)30(25)32/h3-16H,17H2,1-2H3/q+1
InChIKeyGPRRBCWSCAPJDT-UHFFFAOYSA-N
MW424.52 g/mol
LogP7.24
Rot. Bonds

About 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene

31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene (PubChem CID 58049957) has the molecular formula C31H22NO+ and a molecular weight of 424.52 g/mol. Its IUPAC name is 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene.

Molecular Properties

Compound Name31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene
PubChem CID58049957
Molecular FormulaC31H22NO+
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene
SMILESCC1(C)c2cc3cc4ccccc4cc3[n+]3c2-c2c(cc4c(ccc5ccccc54)c21)OC3
InChIInChI=1S/C31H22NO/c1-31(2)25-14-21-13-19-8-3-4-9-20(19)15-26(21)32-17-33-27-16-24-22-10-6-5-7-18(22)11-12-23(24)29(31)28(27)30(25)32/h3-16H,17H2,1-2H3/q+1
InChIKeyGPRRBCWSCAPJDT-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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene with MolForge

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Related Compounds

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CID 44235260
(1S,13R)-16-methoxy-10,22-dimethyl-10,22-diazahexacyclo[11.7.4.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]tetracosa-3(11),4(9),5,7,14(19),15,17-heptaene
CID 44235489
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4-Methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene
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Frequently Asked Questions

What is the IUPAC name of 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene?
The IUPAC name of 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene (CID 58049957) is 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene.
What is the SMILES notation for 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene?
The canonical SMILES for 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene is CC1(C)c2cc3cc4ccccc4cc3[n+]3c2-c2c(cc4c(ccc5ccccc54)c21)OC3.
What is the InChIKey of 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene?
The InChIKey is GPRRBCWSCAPJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22NO/c1-31(2)25-14-21-13-19-8-3-4-9-20(19)15-26(21)32-17-33-27-16-24-22-10-6-5-7-18(22)11-12-23(24)29(31)28(27)30(25)32/h3-16H,17H2,1-2H3/q+1.
What are the key properties of 31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene?
31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene 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-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.05,10.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene is sourced from PubChem (CID 58049957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).