2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine

C66H73Ir2N16O10RuS- — CID 160932084

IUPAC2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
SMILESCc1ncc(CN(CCCN(Cc2cnc(C)[n-]2)Cc2cnc(C)[n-]2)Cc2cscn2)[n-]1.O=C(O)CN(CC(=O)O)c1ccccc1N(CC(=O)O)Cc1ccccn1.O=C(O)CN(CCN(CC(=O)O)Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1.[Ir].[Ir].[Ru+2]
InChIInChI=1S/C26H26N4O4.C22H28N9S.C18H19N3O6.2Ir.Ru/c31-25(32)17-29(15-21-11-9-19-5-1-3-7-23(19)27-21)13-14-30(18-26(33)34)16-22-12-10-20-6-2-4-8-24(20)28-22;1-16-23-7-19(27-16)10-30(11-20-8-24-17(2)28-20)5-4-6-31(13-22-14-32-15-26-22)12-21-9-25-18(3)29-21;22-16(23)10-20(9-13-5-3-4-8-19-13)14-6-1-2-7-15(14)21(11-17(24)25)12-18(26)27;;;/h1-12H,13-18H2,(H,31,32)(H,33,34);7-9,14-15H,4-6,10-13H2,1-3H3;1-8H,9-12H2,(H,22,23)(H,24,25)(H,26,27);;;/q;-3;;;;+2
InChIKeyVHWPLSJDXOFMEN-UHFFFAOYSA-N
MW1767.98 g/mol
LogP6.62
Rot. Bonds33

About 2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine

2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine (PubChem CID 160932084) has the molecular formula C66H73Ir2N16O10RuS- and a molecular weight of 1767.98 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
PubChem CID160932084
Molecular FormulaC66H73Ir2N16O10RuS-
Molecular Weight1767.98 g/mol
Exact Mass1769.37
IUPAC Name2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
SMILESCc1ncc(CN(CCCN(Cc2cnc(C)[n-]2)Cc2cnc(C)[n-]2)Cc2cscn2)[n-]1.O=C(O)CN(CC(=O)O)c1ccccc1N(CC(=O)O)Cc1ccccn1.O=C(O)CN(CCN(CC(=O)O)Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1.[Ir].[Ir].[Ru+2]
InChIInChI=1S/C26H26N4O4.C22H28N9S.C18H19N3O6.2Ir.Ru/c31-25(32)17-29(15-21-11-9-19-5-1-3-7-23(19)27-21)13-14-30(18-26(33)34)16-22-12-10-20-6-2-4-8-24(20)28-22;1-16-23-7-19(27-16)10-30(11-20-8-24-17(2)28-20)5-4-6-31(13-22-14-32-15-26-22)12-21-9-25-18(3)29-21;22-16(23)10-20(9-13-5-3-4-8-19-13)14-6-1-2-7-15(14)21(11-17(24)25)12-18(26)27;;;/h1-12H,13-18H2,(H,31,32)(H,33,34);7-9,14-15H,4-6,10-13H2,1-3H3;1-8H,9-12H2,(H,22,23)(H,24,25)(H,26,27);;;/q;-3;;;;+2
InChIKeyVHWPLSJDXOFMEN-UHFFFAOYSA-N
XLogP6.62
TPSA338.47 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001767.98
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine with MolForge

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Related Compounds

Tetrakis(acetonitrile);bis(2-(1,8-naphthyridin-2-yl)-1,3-thiazole);bis(ruthenium(2+));diacetate;diperchlorate
CID 139170066
CID 157542614
CID 157542614
CID 160303125
CID 160303125
2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N',N'-tris(benzimidazol-1-id-2-ylmethyl)-N-[(4-methyl-2-pyridinyl)methyl]propane-1,3-diamine;N,N',N'-tris(imidazol-3-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 160423049
CID 162039383
CID 162039383
8-[6-(2,3-Dihydroindol-2-id-1-yl)-2-pyridinyl]-12-pyridin-2-yl-14-thia-1,8,10-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15),12-hexaene;iridium
CID 162457847

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine (CID 160932084) is 2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine is Cc1ncc(CN(CCCN(Cc2cnc(C)[n-]2)Cc2cnc(C)[n-]2)Cc2cscn2)[n-]1.O=C(O)CN(CC(=O)O)c1ccccc1N(CC(=O)O)Cc1ccccn1.O=C(O)CN(CCN(CC(=O)O)Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1.[Ir].[Ir].[Ru+2].
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine?
The InChIKey is VHWPLSJDXOFMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4.C22H28N9S.C18H19N3O6.2Ir.Ru/c31-25(32)17-29(15-21-11-9-19-5-1-3-7-23(19)27-21)13-14-30(18-26(33)34)16-22-12-10-20-6-2-4-8-24(20)28-22;1-16-23-7-19(27-16)10-30(11-20-8-24-17(2)28-20)5-4-6-31(13-22-14-32-15-26-22)12-21-9-25-18(3)29-21;22-16(23)10-20(9-13-5-3-4-8-19-13)14-6-1-2-7-15(14)21(11-17(24)25)12-18(26)27;;;/h1-12H,13-18H2,(H,31,32)(H,33,34);7-9,14-15H,4-6,10-13H2,1-3H3;1-8H,9-12H2,(H,22,23)(H,24,25)(H,26,27);;;/q;-3;;;;+2.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine?
2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine has a molecular weight of 1767.98 g/mol, XLogP of 6.62, 33 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]-N-(pyridin-2-ylmethyl)anilino]acetic acid;2-[2-[carboxymethyl(quinolin-2-ylmethyl)amino]ethyl-(quinolin-2-ylmethyl)amino]acetic acid;bis(iridium);ruthenium(2+);N,N,N'-tris[(2-methylimidazol-3-id-4-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 160932084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).