(31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate

C50H69BrN6O12S — CID 174084680

About (31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate

(31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate (PubChem CID 174084680) has the molecular formula C50H69BrN6O12S and a molecular weight of 1058.10 g/mol. Its IUPAC name is (31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate.

Molecular Properties

• Compound Name: (31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate
• PubChem CID: 174084680
• Molecular Formula: C50H69BrN6O12S
• Molecular Weight: 1058.10 g/mol
• Exact Mass: 1056.39
• IUPAC Name: (31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate
• SMILES: Cc1cc(S(=O)(=O)[O-])cc2c1N1CCCC(=O)NCCCCC(C(=O)NOCCOCCOCCOCCCCC(=O)O)NC(=O)CCC[n+]3cc(Br)cc4c3N=C(/C=C/C=C/C=C1C2(C)C)C4(C)C
• InChI: InChI=1S/C50H69BrN6O12S/c1-35-31-37(70(63,64)65)33-38-46(35)57-23-14-18-43(58)52-21-11-9-15-40(48(62)55-69-30-29-68-28-27-67-26-25-66-24-12-10-20-45(60)61)53-44(59)19-13-22-56-34-36(51)32-39-47(56)54-41(49(39,2)3)16-7-6-8-17-42(57)50(38,4)5/h6-8,16-17,31-34,40H,9-15,18-30H2,1-5H3,(H4-,52,53,55,58,59,60,61,62,63,64,65)
• InChIKey: ACMFELNDPNYWHV-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 238.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.10
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 (31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate?

The IUPAC name of (31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate (CID 174084680) is (31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate.

What is the SMILES notation for (31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate?

The canonical SMILES for (31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate is Cc1cc(S(=O)(=O)[O-])cc2c1N1CCCC(=O)NCCCCC(C(=O)NOCCOCCOCCOCCCCC(=O)O)NC(=O)CCC[n+]3cc(Br)cc4c3N=C(/C=C/C=C/C=C1C2(C)C)C4(C)C.

What is the InChIKey of (31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate?

The InChIKey is ACMFELNDPNYWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H69BrN6O12S/c1-35-31-37(70(63,64)65)33-38-46(35)57-23-14-18-43(58)52-21-11-9-15-40(48(62)55-69-30-29-68-28-27-67-26-25-66-24-12-10-20-45(60)61)53-44(59)19-13-22-56-34-36(51)32-39-47(56)54-41(49(39,2)3)16-7-6-8-17-42(57)50(38,4)5/h6-8,16-17,31-34,40H,9-15,18-30H2,1-5H3,(H4-,52,53,55,58,59,60,61,62,63,64,65).

What are the key properties of (31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate?

(31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate has a molecular weight of 1058.10 g/mol, XLogP of 5.80, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate is sourced from PubChem (CID 174084680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).