3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene

C33H23N3O2+2 — CID 158228893

About 3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene

3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene (PubChem CID 158228893) has the molecular formula C33H23N3O2+2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene
• PubChem CID: 158228893
• Molecular Formula: C33H23N3O2+2
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.18
• IUPAC Name: 3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene
• SMILES: Cc1c(-c2ccc3ccccc3c2)c(C)[n+]2n1-c1cccc3c1C21c2c(cccc2Oc2cccc[n+]21)O3
• InChI: InChI=1S/C33H23N3O2/c1-20-30(24-17-16-22-9-3-4-10-23(22)19-24)21(2)36-33-31-25(35(20)36)11-7-12-26(31)37-27-13-8-14-28(32(27)33)38-29-15-5-6-18-34(29)33/h3-19H,1-2H3/q+2
• InChIKey: BAYXIFNJQURKAC-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 31.15 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	6.31
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 3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene?

The IUPAC name of 3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene (CID 158228893) is 3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene.

What is the SMILES notation for 3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene?

The canonical SMILES for 3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene is Cc1c(-c2ccc3ccccc3c2)c(C)[n+]2n1-c1cccc3c1C21c2c(cccc2Oc2cccc[n+]21)O3.

What is the InChIKey of 3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene?

The InChIKey is BAYXIFNJQURKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3O2/c1-20-30(24-17-16-22-9-3-4-10-23(22)19-24)21(2)36-33-31-25(35(20)36)11-7-12-26(31)37-27-13-8-14-28(32(27)33)38-29-15-5-6-18-34(29)33/h3-19H,1-2H3/q+2.

What are the key properties of 3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene?

3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene has a molecular weight of 493.57 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-naphthalen-2-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene is sourced from PubChem (CID 158228893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).