[2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium

C44H30Cl4N4O8+2 — CID 172622803

About [2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium

[2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium (PubChem CID 172622803) has the molecular formula C44H30Cl4N4O8+2 and a molecular weight of 884.56 g/mol. Its IUPAC name is [2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium
• PubChem CID: 172622803
• Molecular Formula: C44H30Cl4N4O8+2
• Molecular Weight: 884.56 g/mol
• Exact Mass: 882.08
• IUPAC Name: [2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium
• SMILES: C[N+](C)(C)c1cc(N2C(=O)c3cc(Cl)c4c5c(Cl)cc6c7c(cc(Cl)c(c8c(Cl)cc(c3c48)C2=O)c75)C(=O)N(c2ccc(C(=O)O)c([N+](C)(C)C)c2)C6=O)ccc1C(=O)O
• InChI: InChI=1S/C44H28Cl4N4O8/c1-51(2,3)29-11-17(7-9-19(29)43(57)58)49-39(53)21-13-25(45)33-35-27(47)15-23-32-24(16-28(48)36(38(32)35)34-26(46)14-22(40(49)54)31(21)37(33)34)42(56)50(41(23)55)18-8-10-20(44(59)60)30(12-18)52(4,5)6/h7-16H,1-6H3/p+2
• InChIKey: HXSDNQLPLHXLOO-UHFFFAOYSA-P
• XLogP: 9.74
• TPSA: 149.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.56
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium?

The IUPAC name of [2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium (CID 172622803) is [2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium.

What is the SMILES notation for [2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium?

The canonical SMILES for [2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium is C[N+](C)(C)c1cc(N2C(=O)c3cc(Cl)c4c5c(Cl)cc6c7c(cc(Cl)c(c8c(Cl)cc(c3c48)C2=O)c75)C(=O)N(c2ccc(C(=O)O)c([N+](C)(C)C)c2)C6=O)ccc1C(=O)O.

What is the InChIKey of [2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium?

The InChIKey is HXSDNQLPLHXLOO-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H28Cl4N4O8/c1-51(2,3)29-11-17(7-9-19(29)43(57)58)49-39(53)21-13-25(45)33-35-27(47)15-23-32-24(16-28(48)36(38(32)35)34-26(46)14-22(40(49)54)31(21)37(33)34)42(56)50(41(23)55)18-8-10-20(44(59)60)30(12-18)52(4,5)6/h7-16H,1-6H3/p+2.

What are the key properties of [2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium?

[2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium has a molecular weight of 884.56 g/mol, XLogP of 9.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium is sourced from PubChem (CID 172622803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).