13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene

C28H17N3O+2 — CID 157290154

IUPAC13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene
SMILESC[n+]1ccc2c3cccn4c3c3c5c(ccc3c21)Oc1cccc2c1C54[n+]1ccccc1-2
InChIInChI=1S/C28H17N3O/c1-29-15-12-17-16-7-5-14-31-27(16)23-19(26(17)29)10-11-22-25(23)28(31)24-18(6-4-9-21(24)32-22)20-8-2-3-13-30(20)28/h2-15H,1H3/q+2
InChIKeyMFOCZXSFRPRTHB-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.76
Rot. Bonds

About 13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene

13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene (PubChem CID 157290154) has the molecular formula C28H17N3O+2 and a molecular weight of 411.46 g/mol. Its IUPAC name is 13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene.

Molecular Properties

Compound Name13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene
PubChem CID157290154
Molecular FormulaC28H17N3O+2
Molecular Weight411.46 g/mol
Exact Mass411.14
IUPAC Name13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene
SMILESC[n+]1ccc2c3cccn4c3c3c5c(ccc3c21)Oc1cccc2c1C54[n+]1ccccc1-2
InChIInChI=1S/C28H17N3O/c1-29-15-12-17-16-7-5-14-31-27(16)23-19(26(17)29)10-11-22-25(23)28(31)24-18(6-4-9-21(24)32-22)20-8-2-3-13-30(20)28/h2-15H,1H3/q+2
InChIKeyMFOCZXSFRPRTHB-UHFFFAOYSA-N
XLogP4.76
TPSA21.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.76
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 13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene with MolForge

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Related Compounds

12,19-dioxa-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(31),25,27,29-tetradecaene;12-methyl-19-oxa-5-aza-12,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene;19-oxa-12-thia-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,13,16,20,22,24(31),25,27,29-tetradecaene
CID 159385760
23-oxa-5-aza-4,34-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
CID 160956358
23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene
CID 158420796
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
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
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
31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene
CID 157414419
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
11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene
CID 161061642
11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene
CID 159752561
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-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene
CID 161172825

Frequently Asked Questions

What is the IUPAC name of 13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene?
The IUPAC name of 13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene (CID 157290154) is 13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene.
What is the SMILES notation for 13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene?
The canonical SMILES for 13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene is C[n+]1ccc2c3cccn4c3c3c5c(ccc3c21)Oc1cccc2c1C54[n+]1ccccc1-2.
What is the InChIKey of 13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene?
The InChIKey is MFOCZXSFRPRTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3O/c1-29-15-12-17-16-7-5-14-31-27(16)23-19(26(17)29)10-11-22-25(23)28(31)24-18(6-4-9-21(24)32-22)20-8-2-3-13-30(20)28/h2-15H,1H3/q+2.
What are the key properties of 13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene?
13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene has a molecular weight of 411.46 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-19-oxa-5-aza-13,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3,6,8,10,12,14,16,20,22,24(31),25,27,29-tetradecaene is sourced from PubChem (CID 157290154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).