9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

C44H33N3O+2 — CID 123581510

About 9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (PubChem CID 123581510) has the molecular formula C44H33N3O+2 and a molecular weight of 619.77 g/mol. Its IUPAC name is 9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
• PubChem CID: 123581510
• Molecular Formula: C44H33N3O+2
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.26
• IUPAC Name: 9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
• SMILES: CCC12Cc3cccc4c3[n+]1c(n4-c1ccccc1)-c1ccccc1C2=C1c2ccc3c(oc4ccccc43)c2-c2cc(C)c(C)c[n+]21
• InChI: InChI=1S/C44H33N3O/c1-4-44-24-28-13-12-19-35-40(28)47(44)43(46(35)29-14-6-5-7-15-29)33-18-9-8-17-31(33)39(44)41-34-22-21-32-30-16-10-11-20-37(30)48-42(32)38(34)36-23-26(2)27(3)25-45(36)41/h5-23,25H,4,24H2,1-3H3/q+2
• InChIKey: JEMSXCQHFZOXIM-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The IUPAC name of 9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (CID 123581510) is 9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

What is the SMILES notation for 9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The canonical SMILES for 9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is CCC12Cc3cccc4c3[n+]1c(n4-c1ccccc1)-c1ccccc1C2=C1c2ccc3c(oc4ccccc43)c2-c2cc(C)c(C)c[n+]21.

What is the InChIKey of 9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The InChIKey is JEMSXCQHFZOXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3O/c1-4-44-24-28-13-12-19-35-40(28)47(44)43(46(35)29-14-6-5-7-15-29)33-18-9-8-17-31(33)39(44)41-34-22-21-32-30-16-10-11-20-37(30)48-42(32)38(34)36-23-26(2)27(3)25-45(36)41/h5-23,25H,4,24H2,1-3H3/q+2.

What are the key properties of 9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene has a molecular weight of 619.77 g/mol, XLogP of 9.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(9-ethyl-18-phenyl-18-aza-17-azoniapentacyclo[13.2.1.02,7.09,17.011,16]octadeca-1(17),2,4,6,11(16),12,14-heptaen-8-ylidene)-5,6-dimethyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is sourced from PubChem (CID 123581510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).