30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene

C33H19N5O+2 — CID 159853300

About 30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene

30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene (PubChem CID 159853300) has the molecular formula C33H19N5O+2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene
• PubChem CID: 159853300
• Molecular Formula: C33H19N5O+2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.16
• IUPAC Name: 30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene
• SMILES: Cn1c2[n+](c3ccccc31)C13c4c(cccc4-2)Oc2ccc4c5cccnc5n5c6ccccc6[n+]1c5c4c23
• InChI: InChI=1S/C33H19N5O/c1-35-21-10-2-4-12-23(21)37-31(35)20-8-6-14-25-28(20)33(37)29-26(39-25)16-15-18-19-9-7-17-34-30(19)36-22-11-3-5-13-24(22)38(33)32(36)27(18)29/h2-17H,1H3/q+2
• InChIKey: WIGUITKLIRBXQX-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 39.22 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene?

The IUPAC name of 30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene (CID 159853300) is 30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene.

What is the SMILES notation for 30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene?

The canonical SMILES for 30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene is Cn1c2[n+](c3ccccc31)C13c4c(cccc4-2)Oc2ccc4c5cccnc5n5c6ccccc6[n+]1c5c4c23.

What is the InChIKey of 30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene?

The InChIKey is WIGUITKLIRBXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N5O/c1-35-21-10-2-4-12-23(21)37-31(35)20-8-6-14-25-28(20)33(37)29-26(39-25)16-15-18-19-9-7-17-34-30(19)36-22-11-3-5-13-24(22)38(33)32(36)27(18)29/h2-17H,1H3/q+2.

What are the key properties of 30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene?

30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene has a molecular weight of 501.55 g/mol, XLogP of 5.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 30-methyl-23-oxa-12,14,30-triaza-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(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene is sourced from PubChem (CID 159853300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).