ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride

C33H34ClNO7 — CID 56959590

About ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride

ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride (PubChem CID 56959590) has the molecular formula C33H34ClNO7 and a molecular weight of 592.09 g/mol. Its IUPAC name is ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride
• PubChem CID: 56959590
• Molecular Formula: C33H34ClNO7
• Molecular Weight: 592.09 g/mol
• Exact Mass: 591.20
• IUPAC Name: ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride
• SMILES: CCOC(=O)Cc1ccc(OCCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Cl-]
• InChI: InChI=1S/C33H34NO7.ClH/c1-3-37-32(35)16-22-6-9-25(10-7-22)38-14-4-5-15-39-33-27-20-34-13-12-24-18-30-31(41-21-40-30)19-26(24)28(34)17-23(27)8-11-29(33)36-2;/h6-11,17-20H,3-5,12-16,21H2,1-2H3;1H/q+1;/p-1
• InChIKey: ZUFGLPKEUOJMCR-UHFFFAOYSA-M
• XLogP: 2.44
• TPSA: 76.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.09
LogP ≤ 5	2.44
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride?

The IUPAC name of ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride (CID 56959590) is ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride.

What is the SMILES notation for ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride?

The canonical SMILES for ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride is CCOC(=O)Cc1ccc(OCCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Cl-].

What is the InChIKey of ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride?

The InChIKey is ZUFGLPKEUOJMCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H34NO7.ClH/c1-3-37-32(35)16-22-6-9-25(10-7-22)38-14-4-5-15-39-33-27-20-34-13-12-24-18-30-31(41-21-40-30)19-26(24)28(34)17-23(27)8-11-29(33)36-2;/h6-11,17-20H,3-5,12-16,21H2,1-2H3;1H/q+1;/p-1.

What are the key properties of ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride?

ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride has a molecular weight of 592.09 g/mol, XLogP of 2.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-[(17-methoxy-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-octaen-16-yl)oxy]butoxy]phenyl]acetate chloride is sourced from PubChem (CID 56959590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).