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

C31H17N3O+2 — CID 160956358

IUPAC23-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
SMILESc1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5ccccc5c5c6ccccc6n1[n+]5c34)O2
InChIInChI=1S/C31H17N3O/c1-2-9-19-18(8-1)20-15-16-26-28-30(20)33-29(19)22-10-3-4-13-24(22)34(33)31(28)27-21(11-7-14-25(27)35-26)23-12-5-6-17-32(23)31/h1-17H/q+2
InChIKeyAHMSCAFVXFYGRI-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.67
Rot. Bonds

About 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

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 (PubChem CID 160956358) has the molecular formula C31H17N3O+2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-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
PubChem CID160956358
Molecular FormulaC31H17N3O+2
Molecular Weight447.50 g/mol
Exact Mass447.14
IUPAC Name23-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
SMILESc1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5ccccc5c5c6ccccc6n1[n+]5c34)O2
InChIInChI=1S/C31H17N3O/c1-2-9-19-18(8-1)20-15-16-26-28-30(20)33-29(19)22-10-3-4-13-24(22)34(33)31(28)27-21(11-7-14-25(27)35-26)23-12-5-6-17-32(23)31/h1-17H/q+2
InChIKeyAHMSCAFVXFYGRI-UHFFFAOYSA-N
XLogP5.67
TPSA22.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.67
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 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 with MolForge

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Related Compounds

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
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
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
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
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
19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene
CID 161322502
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5ccccc5c5c6ccccc6n1[n+]5c34)O2.
What is the InChIKey of 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?
The InChIKey is AHMSCAFVXFYGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N3O/c1-2-9-19-18(8-1)20-15-16-26-28-30(20)33-29(19)22-10-3-4-13-24(22)34(33)31(28)27-21(11-7-14-25(27)35-26)23-12-5-6-17-32(23)31/h1-17H/q+2.
What are the key properties of 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?
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 has a molecular weight of 447.50 g/mol, XLogP of 5.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160956358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).