5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium)

C81H83F4I13N6O9SY3-4 — CID 157086688

IUPAC5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium)
SMILESC.C/[C-]=N/c1[c-]c(I)c(I)c(I)c1.C/[C-]=N/c1[c-]c2cc(I)cc(I)c2cc1.C/[C-]=[N+](\CCCCCC(=O)O)c1[c-]c(I)c(I)c(I)c1.CC1=Nc2cc(F)c(I)c(F)c2C1(C)C.CC1=Nc2cc(F)c(I)c(F)c2C1(C)CCCCCC(=O)O.CC1=[N+](CCCS(=O)(=O)O)c2cc(I)c(I)c(I)c2C1(C)CCCCCC(=O)O.[Y].[Y].[Y]
InChIInChI=1S/C19H24I3NO5S.C16H18F2INO2.C14H15I3NO2.C12H7I2N.C11H10F2IN.C8H4I3N.CH4.3Y/c1-12-19(2,8-5-3-4-7-15(24)25)16-14(11-13(20)17(21)18(16)22)23(12)9-6-10-29(26,27)28;1-9-16(2,7-5-3-4-6-12(21)22)13-11(20-9)8-10(17)15(19)14(13)18;1-2-18(7-5-3-4-6-13(19)20)10-8-11(15)14(17)12(16)9-10;1-2-15-10-3-4-11-8(6-10)5-9(13)7-12(11)14;1-5-11(2,3)8-7(15-5)4-6(12)10(14)9(8)13;1-2-12-5-3-6(9)8(11)7(10)4-5;;;;/h11H,3-10H2,1-2H3,(H-,24,25,26,27,28);8H,3-7H2,1-2H3,(H,21,22);8H,3-7H2,1H3,(H,19,20);3-5,7H,1H3;4H,1-3H3;3H,1H3;1H4;;;/q;;-1;-2;;-2;;;;/p+1
InChIKeyWWILPPQHLNOPBX-UHFFFAOYSA-O
MW3309.12 g/mol
LogP27.64
Rot. Bonds25

About 5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium)

5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium) (PubChem CID 157086688) has the molecular formula C81H83F4I13N6O9SY3-4 and a molecular weight of 3309.12 g/mol. Its IUPAC name is 5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium).

Molecular Properties

Compound Name5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium)
PubChem CID157086688
Molecular FormulaC81H83F4I13N6O9SY3-4
Molecular Weight3309.12 g/mol
Exact Mass3308.07
IUPAC Name5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium)
SMILESC.C/[C-]=N/c1[c-]c(I)c(I)c(I)c1.C/[C-]=N/c1[c-]c2cc(I)cc(I)c2cc1.C/[C-]=[N+](\CCCCCC(=O)O)c1[c-]c(I)c(I)c(I)c1.CC1=Nc2cc(F)c(I)c(F)c2C1(C)C.CC1=Nc2cc(F)c(I)c(F)c2C1(C)CCCCCC(=O)O.CC1=[N+](CCCS(=O)(=O)O)c2cc(I)c(I)c(I)c2C1(C)CCCCCC(=O)O.[Y].[Y].[Y]
InChIInChI=1S/C19H24I3NO5S.C16H18F2INO2.C14H15I3NO2.C12H7I2N.C11H10F2IN.C8H4I3N.CH4.3Y/c1-12-19(2,8-5-3-4-7-15(24)25)16-14(11-13(20)17(21)18(16)22)23(12)9-6-10-29(26,27)28;1-9-16(2,7-5-3-4-6-12(21)22)13-11(20-9)8-10(17)15(19)14(13)18;1-2-18(7-5-3-4-6-13(19)20)10-8-11(15)14(17)12(16)9-10;1-2-15-10-3-4-11-8(6-10)5-9(13)7-12(11)14;1-5-11(2,3)8-7(15-5)4-6(12)10(14)9(8)13;1-2-12-5-3-6(9)8(11)7(10)4-5;;;;/h11H,3-10H2,1-2H3,(H-,24,25,26,27,28);8H,3-7H2,1-2H3,(H,21,22);8H,3-7H2,1H3,(H,19,20);3-5,7H,1H3;4H,1-3H3;3H,1H3;1H4;;;/q;;-1;-2;;-2;;;;/p+1
InChIKeyWWILPPQHLNOPBX-UHFFFAOYSA-O
XLogP27.64
TPSA221.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003309.12
LogP ≤ 527.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium) with MolForge

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Related Compounds

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
6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid
CID 143619374
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473
6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 143619358
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422450
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate
CID 140655693
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate
CID 16718310
5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid
CID 25121255

Frequently Asked Questions

What is the IUPAC name of 5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium)?
The IUPAC name of 5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium) (CID 157086688) is 5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium).
What is the SMILES notation for 5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium)?
The canonical SMILES for 5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium) is C.C/[C-]=N/c1[c-]c(I)c(I)c(I)c1.C/[C-]=N/c1[c-]c2cc(I)cc(I)c2cc1.C/[C-]=[N+](\CCCCCC(=O)O)c1[c-]c(I)c(I)c(I)c1.CC1=Nc2cc(F)c(I)c(F)c2C1(C)C.CC1=Nc2cc(F)c(I)c(F)c2C1(C)CCCCCC(=O)O.CC1=[N+](CCCS(=O)(=O)O)c2cc(I)c(I)c(I)c2C1(C)CCCCCC(=O)O.[Y].[Y].[Y].
What is the InChIKey of 5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium)?
The InChIKey is WWILPPQHLNOPBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24I3NO5S.C16H18F2INO2.C14H15I3NO2.C12H7I2N.C11H10F2IN.C8H4I3N.CH4.3Y/c1-12-19(2,8-5-3-4-7-15(24)25)16-14(11-13(20)17(21)18(16)22)23(12)9-6-10-29(26,27)28;1-9-16(2,7-5-3-4-6-12(21)22)13-11(20-9)8-10(17)15(19)14(13)18;1-2-18(7-5-3-4-6-13(19)20)10-8-11(15)14(17)12(16)9-10;1-2-15-10-3-4-11-8(6-10)5-9(13)7-12(11)14;1-5-11(2,3)8-7(15-5)4-6(12)10(14)9(8)13;1-2-12-5-3-6(9)8(11)7(10)4-5;;;;/h11H,3-10H2,1-2H3,(H-,24,25,26,27,28);8H,3-7H2,1-2H3,(H,21,22);8H,3-7H2,1H3,(H,19,20);3-5,7H,1H3;4H,1-3H3;3H,1H3;1H4;;;/q;;-1;-2;;-2;;;;/p+1.
What are the key properties of 5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium)?
5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium) has a molecular weight of 3309.12 g/mol, XLogP of 27.64, 25 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carboxypentyl-ethylidene-(3,4,5-triiodobenzene-6-id-1-yl)azanium;6-(4,6-difluoro-5-iodo-2,3-dimethylindol-3-yl)hexanoic acid;4,6-difluoro-5-iodo-2,3,3-trimethylindole;N-(5,7-diiodo-1H-naphthalen-1-id-2-yl)ethanimine;methane;N-(3,4,5-triiodobenzene-6-id-1-yl)ethanimine;6-[4,5,6-triiodo-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]hexanoic acid;tris(yttrium) is sourced from PubChem (CID 157086688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).