3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid

C46H54Cl3N2O6+ — CID 148570144

About 3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid

3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid (PubChem CID 148570144) has the molecular formula C46H54Cl3N2O6+ and a molecular weight of 837.30 g/mol. Its IUPAC name is 3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid.

Molecular Properties

• Compound Name: 3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid
• PubChem CID: 148570144
• Molecular Formula: C46H54Cl3N2O6+
• Molecular Weight: 837.30 g/mol
• Exact Mass: 835.30
• IUPAC Name: 3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid
• SMILES: O=C(CCCOCCOCCCCCCCl)c1cc(Cl)c(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c1Cl
• InChI: InChI=1S/C46H53Cl3N2O6/c47-17-5-1-2-8-22-55-24-25-56-23-11-16-37(52)33-28-36(48)39(46(53)54)40(41(33)49)38-34-26-29-12-3-6-18-50-20-9-14-31(42(29)50)44(34)57-45-32-15-10-21-51-19-7-4-13-30(43(32)51)27-35(38)45/h26-28H,1-25H2/p+1
• InChIKey: MWSILGCPYVPNPD-UHFFFAOYSA-O
• XLogP: 8.70
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.30
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid?

The IUPAC name of 3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid (CID 148570144) is 3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid.

What is the SMILES notation for 3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid?

The canonical SMILES for 3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid is O=C(CCCOCCOCCCCCCCl)c1cc(Cl)c(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c1Cl.

What is the InChIKey of 3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid?

The InChIKey is MWSILGCPYVPNPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H53Cl3N2O6/c47-17-5-1-2-8-22-55-24-25-56-23-11-16-37(52)33-28-36(48)39(46(53)54)40(41(33)49)38-34-26-29-12-3-6-18-50-20-9-14-31(42(29)50)44(34)57-45-32-15-10-21-51-19-7-4-13-30(43(32)51)27-35(38)45/h26-28H,1-25H2/p+1.

What are the key properties of 3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid?

3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid has a molecular weight of 837.30 g/mol, XLogP of 8.70, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-heptaen-17-yl)benzoic acid is sourced from PubChem (CID 148570144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).