6-(bromomethoxy)-5-methoxy-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;hydrobromide

C22H18Br2NO4+ — CID 71532701

About 6-(bromomethoxy)-5-methoxy-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;hydrobromide

6-(bromomethoxy)-5-methoxy-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;hydrobromide (PubChem CID 71532701) has the molecular formula C22H18Br2NO4+ and a molecular weight of 520.20 g/mol. Its IUPAC name is 6-(bromomethoxy)-5-methoxy-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;hydrobromide.

Molecular Properties

• Compound Name: 6-(bromomethoxy)-5-methoxy-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;hydrobromide
• PubChem CID: 71532701
• Molecular Formula: C22H18Br2NO4+
• Molecular Weight: 520.20 g/mol
• Exact Mass: 517.96
• IUPAC Name: 6-(bromomethoxy)-5-methoxy-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;hydrobromide
• SMILES: Br.COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCBr
• InChI: InChI=1S/C22H17BrNO4.BrH/c1-25-17-5-4-13-14-2-3-15-19-12(8-18-21(15)28-11-27-18)6-7-24(20(14)19)9-16(13)22(17)26-10-23;/h2-5,8-9H,6-7,10-11H2,1H3;1H/q+1
• InChIKey: KGVZRKJJAGYFMW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 40.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.20
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 6-(bromomethoxy)-5-methoxy-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;hydrobromide?

The IUPAC name of 6-(bromomethoxy)-5-methoxy-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;hydrobromide (CID 71532701) is 6-(bromomethoxy)-5-methoxy-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;hydrobromide.

What is the SMILES notation for 6-(bromomethoxy)-5-methoxy-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;hydrobromide?

The canonical SMILES for 6-(bromomethoxy)-5-methoxy-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;hydrobromide is Br.COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCBr.

What is the InChIKey of 6-(bromomethoxy)-5-methoxy-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;hydrobromide?

The InChIKey is KGVZRKJJAGYFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrNO4.BrH/c1-25-17-5-4-13-14-2-3-15-19-12(8-18-21(15)28-11-27-18)6-7-24(20(14)19)9-16(13)22(17)26-10-23;/h2-5,8-9H,6-7,10-11H2,1H3;1H/q+1;.

What are the key properties of 6-(bromomethoxy)-5-methoxy-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;hydrobromide?

6-(bromomethoxy)-5-methoxy-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;hydrobromide has a molecular weight of 520.20 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(bromomethoxy)-5-methoxy-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;hydrobromide is sourced from PubChem (CID 71532701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).