6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene

C35H28N2O+2 — CID 146958906

IUPAC6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene
SMILESC=C1C2C(CCc3ccc4c(oc5ccccc54)c3-c3cc(C)cc[n+]31)c1ccccc1-c1cccc[n+]12
InChIInChI=1S/C35H28N2O/c1-22-18-20-36-23(2)34-28(25-9-3-4-10-26(25)30-12-7-8-19-37(30)34)16-14-24-15-17-29-27-11-5-6-13-32(27)38-35(29)33(24)31(36)21-22/h3-13,15,17-21,28,34H,2,14,16H2,1H3/q+2
InChIKeyWGMJUEBBQXKBAO-UHFFFAOYSA-N
MW492.62 g/mol
LogP7.56
Rot. Bonds

About 6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene

6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene (PubChem CID 146958906) has the molecular formula C35H28N2O+2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene.

Molecular Properties

Compound Name6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene
PubChem CID146958906
Molecular FormulaC35H28N2O+2
Molecular Weight492.62 g/mol
Exact Mass492.22
IUPAC Name6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene
SMILESC=C1C2C(CCc3ccc4c(oc5ccccc54)c3-c3cc(C)cc[n+]31)c1ccccc1-c1cccc[n+]12
InChIInChI=1S/C35H28N2O/c1-22-18-20-36-23(2)34-28(25-9-3-4-10-26(25)30-12-7-8-19-37(30)34)16-14-24-15-17-29-27-11-5-6-13-32(27)38-35(29)33(24)31(36)21-22/h3-13,15,17-21,28,34H,2,14,16H2,1H3/q+2
InChIKeyWGMJUEBBQXKBAO-UHFFFAOYSA-N
XLogP7.56
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene with MolForge

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Related Compounds

9-[2-(1-ethenylpyridin-1-ium-2-yl)phenyl]-5-methyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 170442204
trimethyl-(23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17,19,21,26,28,30,32,34,36-pentadecaen-11-yl)silane
CID 174081145
trimethyl-[2-methylidene-10-[(2E)-penta-2,4-dien-2-yl]-14-oxa-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15,17,19,22,28,30,32,34(39),35,37-hexadecaen-37-yl]silane
CID 174080813
[6,8-dimethyl-2-methylidene-10-[4-phenyl-2,6-di(propan-2-yl)phenyl]-14-oxa-3,7-diaza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4(9),5,7,10,12(24),13(21),15,17,19,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane
CID 174080825
(11-dibenzofuran-4-yl-37-methyl-3-methylidene-15-oxa-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl)-trimethylsilane
CID 174080011
(11-ethyl-37-methyl-3-methylidene-15-oxa-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl)-trimethylsilane
CID 174079994
[31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
CID 174073716
[29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane
CID 174080311
4-[6-dibenzofuran-4-yl-9,10-bis(4-methylphenyl)anthracen-2-yl]dibenzofuran
CID 58991809
7H-fluoreno[4,3-b][1]benzofuran
CID 122434421
5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene
CID 170126479
[10-(2-tert-butyl-6-phenylphenyl)-30-methyl-2-methylidene-36-(2-methylpropyl)-14-oxa-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15,17,19,22,28(33),29,31,34(39),35,37-hexadecaen-37-yl]-trimethylsilane
CID 174080160

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene?
The IUPAC name of 6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene (CID 146958906) is 6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene.
What is the SMILES notation for 6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene?
The canonical SMILES for 6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene is C=C1C2C(CCc3ccc4c(oc5ccccc54)c3-c3cc(C)cc[n+]31)c1ccccc1-c1cccc[n+]12.
What is the InChIKey of 6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene?
The InChIKey is WGMJUEBBQXKBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O/c1-22-18-20-36-23(2)34-28(25-9-3-4-10-26(25)30-12-7-8-19-37(30)34)16-14-24-15-17-29-27-11-5-6-13-32(27)38-35(29)33(24)31(36)21-22/h3-13,15,17-21,28,34H,2,14,16H2,1H3/q+2.
What are the key properties of 6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene?
6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene has a molecular weight of 492.62 g/mol, XLogP of 7.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene is sourced from PubChem (CID 146958906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).