17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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

C29H27BrN2O7 — CID 46906658

About 17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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

17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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 46906658) has the molecular formula C29H27BrN2O7 and a molecular weight of 595.45 g/mol. Its IUPAC name is 17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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: 17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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: 46906658
• Molecular Formula: C29H27BrN2O7
• Molecular Weight: 595.45 g/mol
• Exact Mass: 594.10
• IUPAC Name: 17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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: COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
• InChI: InChI=1S/C29H27N2O7.BrH/c1-34-26-9-4-19-14-25-23-16-28-27(37-18-38-28)15-20(23)10-11-30(25)17-24(19)29(26)36-13-3-2-12-35-22-7-5-21(6-8-22)31(32)33;/h4-9,14-17H,2-3,10-13,18H2,1H3;1H/q+1;/p-1
• InChIKey: NGQVQGYOZKXJKV-UHFFFAOYSA-M
• XLogP: 2.24
• TPSA: 93.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.45
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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 17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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 46906658) is 17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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 17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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 17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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 COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Br-].

What is the InChIKey of 17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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 NGQVQGYOZKXJKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27N2O7.BrH/c1-34-26-9-4-19-14-25-23-16-28-27(37-18-38-28)15-20(23)10-11-30(25)17-24(19)29(26)36-13-3-2-12-35-22-7-5-21(6-8-22)31(32)33;/h4-9,14-17H,2-3,10-13,18H2,1H3;1H/q+1;/p-1.

What are the key properties of 17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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?

17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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 595.45 g/mol, XLogP of 2.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-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 46906658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).