4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid

C45H53ClN3O6+ — CID 123244944

About 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid

4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid (PubChem CID 123244944) has the molecular formula C45H53ClN3O6+ and a molecular weight of 767.39 g/mol. Its IUPAC name is 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid
• PubChem CID: 123244944
• Molecular Formula: C45H53ClN3O6+
• Molecular Weight: 767.39 g/mol
• Exact Mass: 766.36
• IUPAC Name: 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid
• SMILES: O=C(NCCOCCOCCCCCCCl)c1ccc(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6C=CCC2)CCC[N+]=5CCCC4)c1
• InChI: InChI=1S/C45H52ClN3O6/c46-17-5-1-2-8-23-53-25-26-54-24-18-47-44(50)32-15-16-33(45(51)52)36(29-32)39-37-27-30-11-3-6-19-48-21-9-13-34(40(30)48)42(37)55-43-35-14-10-22-49-20-7-4-12-31(41(35)49)28-38(39)43/h6,15-16,19,27-29H,1-5,7-14,17-18,20-26H2,(H-,47,50,51,52)/p+1
• InChIKey: WZSCZNJWHJCKCD-UHFFFAOYSA-O
• XLogP: 6.29
• TPSA: 100.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.39
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid?

The IUPAC name of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid (CID 123244944) is 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid.

What is the SMILES notation for 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid?

The canonical SMILES for 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid is O=C(NCCOCCOCCCCCCCl)c1ccc(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6C=CCC2)CCC[N+]=5CCCC4)c1.

What is the InChIKey of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid?

The InChIKey is WZSCZNJWHJCKCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H52ClN3O6/c46-17-5-1-2-8-23-53-25-26-54-24-18-47-44(50)32-15-16-33(45(51)52)36(29-32)39-37-27-30-11-3-6-19-48-21-9-13-34(40(30)48)42(37)55-43-35-14-10-22-49-20-7-4-12-31(41(35)49)28-38(39)43/h6,15-16,19,27-29H,1-5,7-14,17-18,20-26H2,(H-,47,50,51,52)/p+1.

What are the key properties of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid?

4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid has a molecular weight of 767.39 g/mol, XLogP of 6.29, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid is sourced from PubChem (CID 123244944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).