3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine)

C51H54IrN8O8S-2 — CID 59523580

IUPAC3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine)
SMILESCc1ccnc(-c2cc(C(=O)NC(CS(=O)(=O)[O-])C(=O)NCC[NH+](C)CCCCCC(=O)CN3C(=O)CCC3=O)ccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H38N6O8S.2C11H8N.Ir/c1-20-9-11-30-23(16-20)24-17-21(10-12-31-24)28(39)33-25(19-44(41,42)43)29(40)32-13-15-34(2)14-5-3-4-6-22(36)18-35-26(37)7-8-27(35)38;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h9-12,16-17,25H,3-8,13-15,18-19H2,1-2H3,(H,32,40)(H,33,39)(H,41,42,43);2*1-6,8-9H;/q;2*-1;
InChIKeyPABWHVAKONYOMW-UHFFFAOYSA-N
MW1131.32 g/mol
LogP4.10
Rot. Bonds19

About 3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine)

3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine) (PubChem CID 59523580) has the molecular formula C51H54IrN8O8S-2 and a molecular weight of 1131.32 g/mol. Its IUPAC name is 3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine)
PubChem CID59523580
Molecular FormulaC51H54IrN8O8S-2
Molecular Weight1131.32 g/mol
Exact Mass1131.34
IUPAC Name3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine)
SMILESCc1ccnc(-c2cc(C(=O)NC(CS(=O)(=O)[O-])C(=O)NCC[NH+](C)CCCCCC(=O)CN3C(=O)CCC3=O)ccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H38N6O8S.2C11H8N.Ir/c1-20-9-11-30-23(16-20)24-17-21(10-12-31-24)28(39)33-25(19-44(41,42)43)29(40)32-13-15-34(2)14-5-3-4-6-22(36)18-35-26(37)7-8-27(35)38;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h9-12,16-17,25H,3-8,13-15,18-19H2,1-2H3,(H,32,40)(H,33,39)(H,41,42,43);2*1-6,8-9H;/q;2*-1;
InChIKeyPABWHVAKONYOMW-UHFFFAOYSA-N
XLogP4.10
TPSA225.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.32
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine)?
The IUPAC name of 3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine) (CID 59523580) is 3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine).
What is the SMILES notation for 3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine)?
The canonical SMILES for 3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine) is Cc1ccnc(-c2cc(C(=O)NC(CS(=O)(=O)[O-])C(=O)NCC[NH+](C)CCCCCC(=O)CN3C(=O)CCC3=O)ccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine)?
The InChIKey is PABWHVAKONYOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O8S.2C11H8N.Ir/c1-20-9-11-30-23(16-20)24-17-21(10-12-31-24)28(39)33-25(19-44(41,42)43)29(40)32-13-15-34(2)14-5-3-4-6-22(36)18-35-26(37)7-8-27(35)38;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h9-12,16-17,25H,3-8,13-15,18-19H2,1-2H3,(H,32,40)(H,33,39)(H,41,42,43);2*1-6,8-9H;/q;2*-1;.
What are the key properties of 3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine)?
3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine) has a molecular weight of 1131.32 g/mol, XLogP of 4.10, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-methylazaniumyl]ethylamino]-2-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]-3-oxopropane-1-sulfonate;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 59523580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).