9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene

C39H27N2O+ — CID 171043696

About 9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene

9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene (PubChem CID 171043696) has the molecular formula C39H27N2O+ and a molecular weight of 539.66 g/mol. Its IUPAC name is 9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene.

Molecular Properties

• Compound Name: 9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene
• PubChem CID: 171043696
• Molecular Formula: C39H27N2O+
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.21
• IUPAC Name: 9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene
• SMILES: Cc1ccc2c3cccc4c5cccc(c5)c5ccccc5c5cccc(c5)n5c6ccccc6[n+](C)c5c1c2oc43
• InChI: InChI=1S/C39H27N2O/c1-24-20-21-33-32-17-9-16-31-26-11-7-10-25(22-26)29-14-3-4-15-30(29)27-12-8-13-28(23-27)41-35-19-6-5-18-34(35)40(2)39(41)36(24)38(33)42-37(31)32/h3-23H,1-2H3/q+1
• InChIKey: BUKRPFUNUINMFO-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 21.43 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene?

The IUPAC name of 9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene (CID 171043696) is 9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene.

What is the SMILES notation for 9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene?

The canonical SMILES for 9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene is Cc1ccc2c3cccc4c5cccc(c5)c5ccccc5c5cccc(c5)n5c6ccccc6[n+](C)c5c1c2oc43.

What is the InChIKey of 9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene?

The InChIKey is BUKRPFUNUINMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N2O/c1-24-20-21-33-32-17-9-16-31-26-11-7-10-25(22-26)29-14-3-4-15-30(29)27-12-8-13-28(23-27)41-35-19-6-5-18-34(35)40(2)39(41)36(24)38(33)42-37(31)32/h3-23H,1-2H3/q+1.

What are the key properties of 9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene?

9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene has a molecular weight of 539.66 g/mol, XLogP of 9.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene is sourced from PubChem (CID 171043696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).