5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene

C23H17N2O+ — CID 176752952

IUPAC5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene
SMILESCc1cccc2c3cc4oc5ccccc5c4cc3n3cc[n+](C)c3c12
InChIInChI=1S/C23H17N2O/c1-14-6-5-8-16-17-13-21-18(15-7-3-4-9-20(15)26-21)12-19(17)25-11-10-24(2)23(25)22(14)16/h3-13H,1-2H3/q+1
InChIKeyGRKQPPLODZTWGL-UHFFFAOYSA-N
MW337.40 g/mol
LogP5.28
Rot. Bonds

About 5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene

5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene (PubChem CID 176752952) has the molecular formula C23H17N2O+ and a molecular weight of 337.40 g/mol. Its IUPAC name is 5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene
PubChem CID176752952
Molecular FormulaC23H17N2O+
Molecular Weight337.40 g/mol
Exact Mass337.13
IUPAC Name5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene
SMILESCc1cccc2c3cc4oc5ccccc5c4cc3n3cc[n+](C)c3c12
InChIInChI=1S/C23H17N2O/c1-14-6-5-8-16-17-13-21-18(15-7-3-4-9-20(15)26-21)12-19(17)25-11-10-24(2)23(25)22(14)16/h3-13H,1-2H3/q+1
InChIKeyGRKQPPLODZTWGL-UHFFFAOYSA-N
XLogP5.28
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.40
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene with MolForge

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Related Compounds

21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene
CID 176752937
18,21-dimethyl-12-oxa-24-aza-21-azoniahexacyclo[11.11.0.02,11.03,8.014,19.020,24]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 176752971
10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122
11,14-dimethyl-22-oxa-4-aza-11-azonianonacyclo[19.15.0.03,19.04,12.05,10.013,18.023,36.025,34.028,33]hexatriaconta-1,3(19),5,7,9,11,13,15,17,20,23(36),24,26,28,30,32,34-heptadecaene
CID 176753007
6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene
CID 166096131
5,9-dimethyl-19-oxa-8-aza-5-azoniapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4,6,11,13,15,17-octaene
CID 160680233
11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium
CID 162781937
9-methyl-27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaene
CID 161172312
9-dibenzofuran-2-yl-4-methylcarbazole
CID 134235790
1-methyl-8-(2-methyldibenzofuran-3-yl)dibenzofuran
CID 175613523
1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium
CID 153418131
2-methyl-1-(2-methylphenyl)-[1]benzofuro[3,2-c]pyridin-2-ium
CID 90880561

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene?
The IUPAC name of 5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene (CID 176752952) is 5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene.
What is the SMILES notation for 5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene?
The canonical SMILES for 5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene is Cc1cccc2c3cc4oc5ccccc5c4cc3n3cc[n+](C)c3c12.
What is the InChIKey of 5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene?
The InChIKey is GRKQPPLODZTWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N2O/c1-14-6-5-8-16-17-13-21-18(15-7-3-4-9-20(15)26-21)12-19(17)25-11-10-24(2)23(25)22(14)16/h3-13H,1-2H3/q+1.
What are the key properties of 5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene?
5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene has a molecular weight of 337.40 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene is sourced from PubChem (CID 176752952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).