20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene

C35H18N4O+2 — CID 158180740

About 20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene

20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene (PubChem CID 158180740) has the molecular formula C35H18N4O+2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene.

Molecular Properties

• Compound Name: 20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene
• PubChem CID: 158180740
• Molecular Formula: C35H18N4O+2
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.15
• IUPAC Name: 20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene
• SMILES: c1cc2c3c(c1)-n1c4ccccc4c4ccc5[n+](c41)C31c3c(ccc4c6ccccc6n-2c34)Oc2cccc-5[n+]21
• InChI: InChI=1S/C35H18N4O/c1-3-9-23-19(7-1)21-16-18-29-32-33(21)36(23)27-12-5-13-28-31(27)35(32)38-25(11-6-14-30(38)40-29)26-17-15-22-20-8-2-4-10-24(20)37(28)34(22)39(26)35/h1-18H/q+2
• InChIKey: SKMXHNYPHAKOSG-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 26.85 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene?

The IUPAC name of 20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene (CID 158180740) is 20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene.

What is the SMILES notation for 20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene?

The canonical SMILES for 20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene is c1cc2c3c(c1)-n1c4ccccc4c4ccc5[n+](c41)C31c3c(ccc4c6ccccc6n-2c34)Oc2cccc-5[n+]21.

What is the InChIKey of 20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene?

The InChIKey is SKMXHNYPHAKOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18N4O/c1-3-9-23-19(7-1)21-16-18-29-32-33(21)36(23)27-12-5-13-28-31(27)35(32)38-25(11-6-14-30(38)40-29)26-17-15-22-20-8-2-4-10-24(20)37(28)34(22)39(26)35/h1-18H/q+2.

What are the key properties of 20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene?

20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene has a molecular weight of 510.56 g/mol, XLogP of 6.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene is sourced from PubChem (CID 158180740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).