19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene

C25H13N5O+2 — CID 158555779

IUPAC19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene
SMILESc1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5nccnc5n5cc[n+]1c5c34)O2
InChIInChI=1S/C25H13N5O/c1-2-11-29-16(5-1)14-4-3-6-17-20(14)25(29)21-18(31-17)8-7-15-19(21)24-28(12-13-30(24)25)23-22(15)26-9-10-27-23/h1-13H/q+2
InChIKeyVHLRBJLNTKBAQT-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.31
Rot. Bonds

About 19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene

19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene (PubChem CID 158555779) has the molecular formula C25H13N5O+2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene.

Molecular Properties

Compound Name19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene
PubChem CID158555779
Molecular FormulaC25H13N5O+2
Molecular Weight399.41 g/mol
Exact Mass399.11
IUPAC Name19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene
SMILESc1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5nccnc5n5cc[n+]1c5c34)O2
InChIInChI=1S/C25H13N5O/c1-2-11-29-16(5-1)14-4-3-6-17-20(14)25(29)21-18(31-17)8-7-15-19(21)24-28(12-13-30(24)25)23-22(15)26-9-10-27-23/h1-13H/q+2
InChIKeyVHLRBJLNTKBAQT-UHFFFAOYSA-N
XLogP3.31
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene with MolForge

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Related Compounds

16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene
CID 158256434
20-oxa-11-aza-5,31-diazonianonacyclo[19.10.1.01,5.02,19.03,16.04,9.010,15.025,32.026,31]dotriaconta-2(19),3,5,7,9,11,13,15,17,21,23,25(32),26,28,30-pentadecaene;20-oxa-12-aza-5,31-diazonianonacyclo[19.10.1.01,5.02,19.03,16.04,9.010,15.025,32.026,31]dotriaconta-2(19),3,5,7,9,11,13,15,17,21,23,25(32),26,28,30-pentadecaene;20-oxa-11,14-diaza-5,31-diazonianonacyclo[19.10.1.01,5.02,19.03,16.04,9.010,15.025,32.026,31]dotriaconta-2(19),3(16),4(9),5,7,10,12,14,17,21,23,25(32),26,28,30-pentadecaene
CID 160527400
7,22-dioxa-11-aza-5,33-diazoniadecacyclo[21.10.1.01,5.02,21.03,18.04,11.06,10.012,17.027,34.028,33]tetratriaconta-2(21),3(18),4,6(10),8,12,14,16,19,23,25,27(34),28,30,32-pentadecaene;7-methyl-22-oxa-7,11-diaza-5,33-diazoniadecacyclo[21.10.1.01,5.02,21.03,18.04,11.06,10.012,17.027,34.028,33]tetratriaconta-2(21),3(18),4,6(10),8,12,14,16,19,23,25,27(34),28,30,32-pentadecaene;19-oxa-8-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene;23-oxa-12,16-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29,31,33-hexadecaene;22-oxa-7-thia-11-aza-5,33-diazoniadecacyclo[21.10.1.01,5.02,21.03,18.04,11.06,10.012,17.027,34.028,33]tetratriaconta-2(21),3(18),4,6(10),8,12,14,16,19,23,25,27(34),28,30,32-pentadecaene;23-oxa-12,14,17-triaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(35),29,31,33-hexadecaene
CID 159149565
7-(2,6-dimethylphenyl)-19-oxa-8-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene
CID 158604295
7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene
CID 158216220
16-oxa-1-aza-5,36-diazoniaundecacyclo[19.16.1.14,11.02,20.03,17.04,36.05,10.025,38.026,31.032,37.015,39]nonatriaconta-2(20),3(17),5,7,9,11(39),12,14,18,21(38),22,24,26,28,30,32(37),33,35-octadecaene
CID 159970919
31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene
CID 157418095
26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene
CID 160534384
23-oxa-8,10,17,34-tetraza-5,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,8.09,18.011,16.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,9,11,13,15,17,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene;23-oxa-8,15,17,34-tetraza-5,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,8.09,18.011,16.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,9(18),10,12,14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene;19-oxa-8,10,13,30-tetraza-5,36-diazoniaundecacyclo[21.13.2.01,5.02,18.03,15.04,8.09,14.020,37.024,29.030,38.031,36]octatriaconta-2(18),3(15),4,6,9,11,13,16,20(37),21,23(38),24,26,28,31,33,35-heptadecaene;19-oxa-8,11,12,30-tetraza-5,36-diazoniaundecacyclo[21.13.2.01,5.02,18.03,15.04,8.09,14.020,37.024,29.030,38.031,36]octatriaconta-2(18),3(15),4,6,9,11,13,16,20(37),21,23(38),24,26,28,31,33,35-heptadecaene;23-oxa-8,17,34-triaza-5,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,8.09,18.011,16.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,9,11,13,15,17,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene;19-oxa-8,11,30-triaza-5,36-diazoniaundecacyclo[21.13.2.01,5.02,18.03,15.04,8.09,14.020,37.024,29.030,38.031,36]octatriaconta-2(18),3(15),4,6,9(14),10,12,16,20(37),21,23(38),24,26,28,31,33,35-heptadecaene
CID 158600939
11-methyl-23-oxa-18-aza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,9.010,18.012,17.028,35.029,34]pentatriaconta-2(22),3(19),4(9),5,7,10,12,14,16,20,24,26,28(35),29,31,33-hexadecaene
CID 157270092
10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene;30-methyl-23-oxa-12,30-diaza-5,37-diazoniaundecacyclo[22.13.1.01,5.02,22.03,19.04,12.06,11.013,18.028,38.029,37.031,36]octatriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(38),29(37),31,33,35-heptadecaene;20-oxa-9,31-diaza-6,38-diazoniadodecacyclo[19.19.0.02,6.02,38.03,19.04,16.05,9.010,15.024,40.025,30.031,39.032,37]tetraconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(40),25,27,29,32,34,36,38-octadecaene;23-oxa-10-thia-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene;23-oxa-10-thia-12,14,34-triaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13(18),14,16,20,25,27(43),28,30,32,35,37,39,41-nonadecaene;23-oxa-10-thia-12,17,34-triaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13(18),14,16,20,25,27(43),28,30,32,35,37,39,41-nonadecaene
CID 160521740
23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29,31,33-hexadecaene;23-oxa-12,15-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29,31,33-hexadecaene;23-oxa-12,16-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29,31,33-hexadecaene;27-oxa-12,21-diaza-5,38-diazoniaundecacyclo[26.10.1.01,5.02,26.03,23.04,12.06,11.013,22.015,20.032,39.033,38]nonatriaconta-2(26),3(23),4,6,8,10,13,15,17,19,21,24,28,30,32(39),33,35,37-octadecaene;23-oxa-5,15,16-triaza-12,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4(12),6,8,10,13,15,17,20,24,26,28(35),29,31,33-hexadecaene;23-oxa-12,14,17-triaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(35),29,31,33-hexadecaene
CID 161482929

Frequently Asked Questions

What is the IUPAC name of 19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene?
The IUPAC name of 19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene (CID 158555779) is 19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene.
What is the SMILES notation for 19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene?
The canonical SMILES for 19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene is c1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5nccnc5n5cc[n+]1c5c34)O2.
What is the InChIKey of 19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene?
The InChIKey is VHLRBJLNTKBAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13N5O/c1-2-11-29-16(5-1)14-4-3-6-17-20(14)25(29)21-18(31-17)8-7-15-19(21)24-28(12-13-30(24)25)23-22(15)26-9-10-27-23/h1-13H/q+2.
What are the key properties of 19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene?
19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene has a molecular weight of 399.41 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene is sourced from PubChem (CID 158555779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).