8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide

C28H21BrClNO4 — CID 155531405

About 8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide

8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide (PubChem CID 155531405) has the molecular formula C28H21BrClNO4 and a molecular weight of 550.84 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide.

Molecular Properties

• Compound Name: 8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide
• PubChem CID: 155531405
• Molecular Formula: C28H21BrClNO4
• Molecular Weight: 550.84 g/mol
• Exact Mass: 549.03
• IUPAC Name: 8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide
• SMILES: COc1ccc2c(c1OC)c(-c1ccc(Cl)cc1)[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4.[Br-]
• InChI: InChI=1S/C28H21ClNO4.BrH/c1-31-21-10-9-18-19-7-8-20-23-16(13-22-27(20)34-14-33-22)11-12-30(26(19)23)25(24(18)28(21)32-2)15-3-5-17(29)6-4-15;/h3-10,13H,11-12,14H2,1-2H3;1H/q+1;/p-1
• InChIKey: DZOIHQZAZPORIU-UHFFFAOYSA-M
• XLogP: 3.06
• TPSA: 40.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.84
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide?

The IUPAC name of 8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide (CID 155531405) is 8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide.

What is the SMILES notation for 8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide?

The canonical SMILES for 8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide is COc1ccc2c(c1OC)c(-c1ccc(Cl)cc1)[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4.[Br-].

What is the InChIKey of 8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide?

The InChIKey is DZOIHQZAZPORIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H21ClNO4.BrH/c1-31-21-10-9-18-19-7-8-20-23-16(13-22-27(20)34-14-33-22)11-12-30(26(19)23)25(24(18)28(21)32-2)15-3-5-17(29)6-4-15;/h3-10,13H,11-12,14H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide?

8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide has a molecular weight of 550.84 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide is sourced from PubChem (CID 155531405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).