1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide

C85H79Br2N3O14 — CID 157323972

About 1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide

1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide (PubChem CID 157323972) has the molecular formula C85H79Br2N3O14 and a molecular weight of 1526.38 g/mol. Its IUPAC name is 1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide.

Molecular Properties

• Compound Name: 1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide
• PubChem CID: 157323972
• Molecular Formula: C85H79Br2N3O14
• Molecular Weight: 1526.38 g/mol
• Exact Mass: 1523.39
• IUPAC Name: 1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide
• SMILES: COc1ccc2c(-c3cccc(C)c3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.COc1ccc2c(-c3cccc(C)c3)c3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2.COc1ccc2c(c1OC)C(CC(C)=O)N1CCc3cc4c(cc3C1=C2)OCO4.Cc1ccccc1CBr.[Br-]
• InChI: InChI=1S/C27H23NO5.C27H24NO4.C23H23NO5.C8H9Br.BrH/c1-15-5-4-6-17(11-15)23-18-7-8-20(30-2)26(31-3)24(18)27(29)28-10-9-16-12-21-22(33-14-32-21)13-19(16)25(23)28;1-16-5-4-6-18(11-16)25-19-7-8-22(29-2)27(30-3)21(19)14-28-10-9-17-12-23-24(32-15-31-23)13-20(17)26(25)28;1-13(25)8-18-22-15(4-5-19(26-2)23(22)27-3)9-17-16-11-21-20(28-12-29-21)10-14(16)6-7-24(17)18;1-7-4-2-3-5-8(7)6-9;/h4-8,11-13H,9-10,14H2,1-3H3;4-8,11-14H,9-10,15H2,1-3H3;4-5,9-11,18H,6-8,12H2,1-3H3;2-5H,6H2,1H3;1H/q;+1;;;/p-1
• InChIKey: HUDMEQNMGYODNH-UHFFFAOYSA-M
• XLogP: 13.73
• TPSA: 156.95 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1526.38
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide?

The IUPAC name of 1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide (CID 157323972) is 1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide.

What is the SMILES notation for 1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide?

The canonical SMILES for 1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide is COc1ccc2c(-c3cccc(C)c3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.COc1ccc2c(-c3cccc(C)c3)c3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2.COc1ccc2c(c1OC)C(CC(C)=O)N1CCc3cc4c(cc3C1=C2)OCO4.Cc1ccccc1CBr.[Br-].

What is the InChIKey of 1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide?

The InChIKey is HUDMEQNMGYODNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23NO5.C27H24NO4.C23H23NO5.C8H9Br.BrH/c1-15-5-4-6-17(11-15)23-18-7-8-20(30-2)26(31-3)24(18)27(29)28-10-9-16-12-21-22(33-14-32-21)13-19(16)25(23)28;1-16-5-4-6-18(11-16)25-19-7-8-22(29-2)27(30-3)21(19)14-28-10-9-17-12-23-24(32-15-31-23)13-20(17)26(25)28;1-13(25)8-18-22-15(4-5-19(26-2)23(22)27-3)9-17-16-11-21-20(28-12-29-21)10-14(16)6-7-24(17)18;1-7-4-2-3-5-8(7)6-9;/h4-8,11-13H,9-10,14H2,1-3H3;4-8,11-14H,9-10,15H2,1-3H3;4-5,9-11,18H,6-8,12H2,1-3H3;2-5H,6H2,1H3;1H/q;+1;;;/p-1.

What are the key properties of 1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide?

1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide has a molecular weight of 1526.38 g/mol, XLogP of 13.73, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-2-methylbenzene;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(3-methylphenyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide is sourced from PubChem (CID 157323972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).