13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene

C38H28NO+ — CID 171043595

IUPAC13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene
SMILESCc1c[n+](C)c2cc1c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc3c4ccc(C)c2c4oc13
InChIInChI=1S/C38H28NO/c1-23-16-17-33-32-15-7-14-31-29-12-5-10-27(19-29)25-8-4-9-26(18-25)28-11-6-13-30(20-28)34-21-35(39(3)22-24(34)2)36(23)38(33)40-37(31)32/h4-22H,1-3H3/q+1
InChIKeyJGDFSYXFELSCFJ-UHFFFAOYSA-N
MW514.65 g/mol
LogP9.92
Rot. Bonds

About 13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene

13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene (PubChem CID 171043595) has the molecular formula C38H28NO+ and a molecular weight of 514.65 g/mol. Its IUPAC name is 13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene.

Molecular Properties

Compound Name13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene
PubChem CID171043595
Molecular FormulaC38H28NO+
Molecular Weight514.65 g/mol
Exact Mass514.22
IUPAC Name13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene
SMILESCc1c[n+](C)c2cc1c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc3c4ccc(C)c2c4oc13
InChIInChI=1S/C38H28NO/c1-23-16-17-33-32-15-7-14-31-29-12-5-10-27(19-29)25-8-4-9-26(18-25)28-11-6-13-30(20-28)34-21-35(39(3)22-24(34)2)36(23)38(33)40-37(31)32/h4-22H,1-3H3/q+1
InChIKeyJGDFSYXFELSCFJ-UHFFFAOYSA-N
XLogP9.92
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene with MolForge

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Related Compounds

9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene
CID 171043696
13-methyl-23-oxa-15-azanonacyclo[22.9.3.12,6.17,11.112,16.017,22.021,25.028,36.031,35]nonatriaconta-1(34),2,4,6(39),7(38),8,10,12(37),13,15,17,19,21,24,26,28(36),29,31(35),32-nonadecaene
CID 171043815
10-methylnaphtho[1,2-b][1]benzofuran
CID 58510874
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene
CID 171043844
6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium
CID 140827935
4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene
CID 171043605
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
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 169077031
10,14-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 169260861
3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene
CID 171043582
3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium
CID 176822878

Frequently Asked Questions

What is the IUPAC name of 13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene?
The IUPAC name of 13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene (CID 171043595) is 13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene.
What is the SMILES notation for 13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene?
The canonical SMILES for 13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene is Cc1c[n+](C)c2cc1c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc3c4ccc(C)c2c4oc13.
What is the InChIKey of 13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene?
The InChIKey is JGDFSYXFELSCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28NO/c1-23-16-17-33-32-15-7-14-31-29-12-5-10-27(19-29)25-8-4-9-26(18-25)28-11-6-13-30(20-28)34-21-35(39(3)22-24(34)2)36(23)38(33)40-37(31)32/h4-22H,1-3H3/q+1.
What are the key properties of 13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene?
13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene has a molecular weight of 514.65 g/mol, XLogP of 9.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene is sourced from PubChem (CID 171043595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).