6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole

C155H181Br5I20N10O25S3+2 — CID 158614019

About 6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole

6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole (PubChem CID 158614019) has the molecular formula C155H181Br5I20N10O25S3+2 and a molecular weight of 5618.00 g/mol. Its IUPAC name is 6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole.

Molecular Properties

• Compound Name: 6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole
• PubChem CID: 158614019
• Molecular Formula: C155H181Br5I20N10O25S3+2
• Molecular Weight: 5618.00 g/mol
• Exact Mass: 5610.92
• IUPAC Name: 6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole
• SMILES: CC1=Nc2cc(Br)c(Br)c(Br)c2C1(C)CCCCCC(=O)O.CC1=Nc2cc(Br)cc(Br)c2C1(C)CCCCCC(=O)O.CC1=Nc2cc(I)c(I)c(I)c2C1(C)C.CC1=Nc2cc(I)c(I)c(I)c2C1(C)CCCCCC(=O)O.CC1=Nc2cc(I)cc(I)c2C1(C)C.CC1=Nc2cc(I)cc(I)c2C1(C)C.CC1=Nc2cc(I)cc(I)c2C1(C)CCCCCC(=O)O.CC1=Nc2cc(I)cc(I)c2C1(C)CCCCCC(=O)O.CC1=[N+](CCCCCC(=O)O)c2cc(I)c(I)c(I)c2C1(C)CCCCCC(=O)O.CC1=[N+](CCCCS(=O)(=O)O)c2cc(I)c(I)c(I)c2C1(C)CCCCCC(=O)O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C22H28I3NO4.C20H26I3NO5S.C16H18Br3NO2.C16H19Br2NO2.C16H18I3NO2.2C16H19I2NO2.C11H10I3N.2C11H11I2N.2O3S/c1-14-22(2,11-7-3-5-9-17(27)28)19-16(13-15(23)20(24)21(19)25)26(14)12-8-4-6-10-18(29)30;1-13-20(2,9-5-3-4-8-16(25)26)17-15(12-14(21)18(22)19(17)23)24(13)10-6-7-11-30(27,28)29;1-9-16(2,7-5-3-4-6-12(21)22)13-11(20-9)8-10(17)14(18)15(13)19;1-10-16(2,7-5-3-4-6-14(20)21)15-12(18)8-11(17)9-13(15)19-10;1-9-16(2,7-5-3-4-6-12(21)22)13-11(20-9)8-10(17)14(18)15(13)19;2*1-10-16(2,7-5-3-4-6-14(20)21)15-12(18)8-11(17)9-13(15)19-10;1-5-11(2,3)8-7(15-5)4-6(12)9(13)10(8)14;2*1-6-11(2,3)10-8(13)4-7(12)5-9(10)14-6;2*1-4(2)3/h13H,3-12H2,1-2H3,(H-,27,28,29,30);12H,3-11H2,1-2H3,(H-,25,26,27,28,29);8H,3-7H2,1-2H3,(H,21,22);8-9H,3-7H2,1-2H3,(H,20,21);8H,3-7H2,1-2H3,(H,21,22);2*8-9H,3-7H2,1-2H3,(H,20,21);4H,1-3H3;2*4-5H,1-3H3;;/p+2
• InChIKey: HXEGCDKLZZYULI-UHFFFAOYSA-P
• XLogP: 52.04
• TPSA: 560.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 53
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5618.00
LogP ≤ 5	52.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole?

The IUPAC name of 6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole (CID 158614019) is 6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole.

What is the SMILES notation for 6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole?

The canonical SMILES for 6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole is CC1=Nc2cc(Br)c(Br)c(Br)c2C1(C)CCCCCC(=O)O.CC1=Nc2cc(Br)cc(Br)c2C1(C)CCCCCC(=O)O.CC1=Nc2cc(I)c(I)c(I)c2C1(C)C.CC1=Nc2cc(I)c(I)c(I)c2C1(C)CCCCCC(=O)O.CC1=Nc2cc(I)cc(I)c2C1(C)C.CC1=Nc2cc(I)cc(I)c2C1(C)C.CC1=Nc2cc(I)cc(I)c2C1(C)CCCCCC(=O)O.CC1=Nc2cc(I)cc(I)c2C1(C)CCCCCC(=O)O.CC1=[N+](CCCCCC(=O)O)c2cc(I)c(I)c(I)c2C1(C)CCCCCC(=O)O.CC1=[N+](CCCCS(=O)(=O)O)c2cc(I)c(I)c(I)c2C1(C)CCCCCC(=O)O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole?

The InChIKey is HXEGCDKLZZYULI-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H28I3NO4.C20H26I3NO5S.C16H18Br3NO2.C16H19Br2NO2.C16H18I3NO2.2C16H19I2NO2.C11H10I3N.2C11H11I2N.2O3S/c1-14-22(2,11-7-3-5-9-17(27)28)19-16(13-15(23)20(24)21(19)25)26(14)12-8-4-6-10-18(29)30;1-13-20(2,9-5-3-4-8-16(25)26)17-15(12-14(21)18(22)19(17)23)24(13)10-6-7-11-30(27,28)29;1-9-16(2,7-5-3-4-6-12(21)22)13-11(20-9)8-10(17)14(18)15(13)19;1-10-16(2,7-5-3-4-6-14(20)21)15-12(18)8-11(17)9-13(15)19-10;1-9-16(2,7-5-3-4-6-12(21)22)13-11(20-9)8-10(17)14(18)15(13)19;2*1-10-16(2,7-5-3-4-6-14(20)21)15-12(18)8-11(17)9-13(15)19-10;1-5-11(2,3)8-7(15-5)4-6(12)9(13)10(8)14;2*1-6-11(2,3)10-8(13)4-7(12)5-9(10)14-6;2*1-4(2)3/h13H,3-12H2,1-2H3,(H-,27,28,29,30);12H,3-11H2,1-2H3,(H-,25,26,27,28,29);8H,3-7H2,1-2H3,(H,21,22);8-9H,3-7H2,1-2H3,(H,20,21);8H,3-7H2,1-2H3,(H,21,22);2*8-9H,3-7H2,1-2H3,(H,20,21);4H,1-3H3;2*4-5H,1-3H3;;/p+2.

What are the key properties of 6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole?

6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole has a molecular weight of 5618.00 g/mol, XLogP of 52.04, 53 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole is sourced from PubChem (CID 158614019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).