4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid

C54H67N4O8S+ — CID 159402144

About 4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid

4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid (PubChem CID 159402144) has the molecular formula C54H67N4O8S+ and a molecular weight of 932.22 g/mol. Its IUPAC name is 4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid
• PubChem CID: 159402144
• Molecular Formula: C54H67N4O8S+
• Molecular Weight: 932.22 g/mol
• Exact Mass: 931.47
• IUPAC Name: 4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid
• SMILES: CCCN1C2=C/C=C3\CCCC(=C3Oc3ccc(C(=O)O)cc3)/C=C/C3=[N+](CCCCCC(=O)NCCNC(=O)CCCCCC2(C)c2cc(S(=O)(=O)O)ccc21)c1ccc(C)cc1C3(C)C
• InChI: InChI=1S/C54H66N4O8S/c1-6-33-57-46-27-25-42(67(63,64)65)36-44(46)54(5)30-11-7-9-16-49(59)55-31-32-56-50(60)17-10-8-12-34-58-45-26-18-37(2)35-43(45)53(3,4)47(58)28-21-38-14-13-15-39(22-29-48(54)57)51(38)66-41-23-19-40(20-24-41)52(61)62/h18-29,35-36H,6-17,30-34H2,1-5H3,(H3-,55,56,59,60,61,62,63,64,65)/p+1
• InChIKey: QBIRMTHWCGIHEN-UHFFFAOYSA-O
• XLogP: 10.14
• TPSA: 165.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.22
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid?

The IUPAC name of 4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid (CID 159402144) is 4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid is CCCN1C2=C/C=C3\CCCC(=C3Oc3ccc(C(=O)O)cc3)/C=C/C3=[N+](CCCCCC(=O)NCCNC(=O)CCCCCC2(C)c2cc(S(=O)(=O)O)ccc21)c1ccc(C)cc1C3(C)C.

What is the InChIKey of 4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid?

The InChIKey is QBIRMTHWCGIHEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H66N4O8S/c1-6-33-57-46-27-25-42(67(63,64)65)36-44(46)54(5)30-11-7-9-16-49(59)55-31-32-56-50(60)17-10-8-12-34-58-45-26-18-37(2)35-43(45)53(3,4)47(58)28-21-38-14-13-15-39(22-29-48(54)57)51(38)66-41-23-19-40(20-24-41)52(61)62/h18-29,35-36H,6-17,30-34H2,1-5H3,(H3-,55,56,59,60,61,62,63,64,65)/p+1.

What are the key properties of 4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid?

4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid has a molecular weight of 932.22 g/mol, XLogP of 10.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1E,38E)-12,33,36,36-tetramethyl-18,23-dioxo-5-propyl-9-sulfo-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid is sourced from PubChem (CID 159402144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).