2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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

C81H74Br2N6O14 — CID 160807157

About 2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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

2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 160807157) has the molecular formula C81H74Br2N6O14 and a molecular weight of 1515.32 g/mol. Its IUPAC name is 2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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: 2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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: 160807157
• Molecular Formula: C81H74Br2N6O14
• Molecular Weight: 1515.32 g/mol
• Exact Mass: 1512.36
• IUPAC Name: 2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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: BrCc1ccccn1.COc1ccc2c(Cc3ccccn3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.COc1ccc2c(Cc3ccccn3)c3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2.COc1ccc2c(c1OC)C(CC(C)=O)N1CCc3cc4c(cc3C1=C2)OCO4.[Br-]
• InChI: InChI=1S/C26H22N2O5.C26H23N2O4.C23H23NO5.C6H6BrN.BrH/c1-30-20-7-6-17-19(12-16-5-3-4-9-27-16)24-18-13-22-21(32-14-33-22)11-15(18)8-10-28(24)26(29)23(17)25(20)31-2;1-29-22-7-6-18-20(12-17-5-3-4-9-27-17)25-19-13-24-23(31-15-32-24)11-16(19)8-10-28(25)14-21(18)26(22)30-2;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;7-5-6-3-1-2-4-8-6;/h3-7,9,11,13H,8,10,12,14H2,1-2H3;3-7,9,11,13-14H,8,10,12,15H2,1-2H3;4-5,9-11,18H,6-8,12H2,1-3H3;1-4H,5H2;1H/q;+1;;;/p-1
• InChIKey: VMUGODLNZHIJNI-UHFFFAOYSA-M
• XLogP: 10.84
• TPSA: 195.62 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.32
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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 2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 160807157) is 2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 BrCc1ccccn1.COc1ccc2c(Cc3ccccn3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.COc1ccc2c(Cc3ccccn3)c3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2.COc1ccc2c(c1OC)C(CC(C)=O)N1CCc3cc4c(cc3C1=C2)OCO4.[Br-].

What is the InChIKey of 2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 VMUGODLNZHIJNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22N2O5.C26H23N2O4.C23H23NO5.C6H6BrN.BrH/c1-30-20-7-6-17-19(12-16-5-3-4-9-27-16)24-18-13-22-21(32-14-33-22)11-15(18)8-10-28(24)26(29)23(17)25(20)31-2;1-29-22-7-6-18-20(12-17-5-3-4-9-27-17)25-19-13-24-23(31-15-32-24)11-16(19)8-10-28(25)14-21(18)26(22)30-2;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;7-5-6-3-1-2-4-8-6;/h3-7,9,11,13H,8,10,12,14H2,1-2H3;3-7,9,11,13-14H,8,10,12,15H2,1-2H3;4-5,9-11,18H,6-8,12H2,1-3H3;1-4H,5H2;1H/q;+1;;;/p-1.

What are the key properties of 2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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?

2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 1515.32 g/mol, XLogP of 10.84, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)pyridine;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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 160807157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).