3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene

C30H27N2O4+ — CID 59365920

About 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene

3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene (PubChem CID 59365920) has the molecular formula C30H27N2O4+ and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene
• PubChem CID: 59365920
• Molecular Formula: C30H27N2O4+
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.20
• IUPAC Name: 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene
• SMILES: c1cc(C2OCCCO2)c(-c2c[n+]3c4c5c(cccc5c5ccccc5n24)C3)c(C2OCCCO2)c1
• InChI: InChI=1S/C30H27N2O4/c1-2-12-24-20(8-1)21-9-3-7-19-17-31-18-25(32(24)28(31)26(19)21)27-22(29-33-13-5-14-34-29)10-4-11-23(27)30-35-15-6-16-36-30/h1-4,7-12,18,29-30H,5-6,13-17H2/q+1
• InChIKey: RLWNNNHTXMBQDB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 45.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene?

The IUPAC name of 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene (CID 59365920) is 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene.

What is the SMILES notation for 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene?

The canonical SMILES for 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene is c1cc(C2OCCCO2)c(-c2c[n+]3c4c5c(cccc5c5ccccc5n24)C3)c(C2OCCCO2)c1.

What is the InChIKey of 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene?

The InChIKey is RLWNNNHTXMBQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N2O4/c1-2-12-24-20(8-1)21-9-3-7-19-17-31-18-25(32(24)28(31)26(19)21)27-22(29-33-13-5-14-34-29)10-4-11-23(27)30-35-15-6-16-36-30/h1-4,7-12,18,29-30H,5-6,13-17H2/q+1.

What are the key properties of 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene?

3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene has a molecular weight of 479.56 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene is sourced from PubChem (CID 59365920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).