azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium)

C42H57GdIr2N13O8-5 — CID 171460074

About azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium)

azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium) (PubChem CID 171460074) has the molecular formula C42H57GdIr2N13O8-5 and a molecular weight of 1413.68 g/mol. Its IUPAC name is azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium).

Molecular Properties

• Compound Name: azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium)
• PubChem CID: 171460074
• Molecular Formula: C42H57GdIr2N13O8-5
• Molecular Weight: 1413.68 g/mol
• Exact Mass: 1415.30
• IUPAC Name: azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium)
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1cc2cccnc2c2ncccc12)CCN(CC(=O)O)CC(=O)Nc1cc2cccnc2c2ncccc12.[CH3-].[CH3-].[CH3-].[CH3-].[Gd+3].[Ir].[Ir].[NH2-].[NH2-].[NH2-].[NH2-]
• InChI: InChI=1S/C38H37N9O8.4CH3.Gd.2Ir.4H2N/c48-30(43-28-17-24-5-1-9-39-35(24)37-26(28)7-3-11-41-37)19-46(22-33(52)53)15-13-45(21-32(50)51)14-16-47(23-34(54)55)20-31(49)44-29-18-25-6-2-10-40-36(25)38-27(29)8-4-12-42-38;;;;;;;;;;;/h1-12,17-18H,13-16,19-23H2,(H,43,48)(H,44,49)(H,50,51)(H,52,53)(H,54,55);4*1H3;;;;4*1H2/q;4*-1;+3;;;4*-1
• InChIKey: ZSRBLPSOYPBJBU-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 365.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.68
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium)?

The IUPAC name of azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium) (CID 171460074) is azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium).

What is the SMILES notation for azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium)?

The canonical SMILES for azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium) is O=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1cc2cccnc2c2ncccc12)CCN(CC(=O)O)CC(=O)Nc1cc2cccnc2c2ncccc12.[CH3-].[CH3-].[CH3-].[CH3-].[Gd+3].[Ir].[Ir].[NH2-].[NH2-].[NH2-].[NH2-].

What is the InChIKey of azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium)?

The InChIKey is ZSRBLPSOYPBJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N9O8.4CH3.Gd.2Ir.4H2N/c48-30(43-28-17-24-5-1-9-39-35(24)37-26(28)7-3-11-41-37)19-46(22-33(52)53)15-13-45(21-32(50)51)14-16-47(23-34(54)55)20-31(49)44-29-18-25-6-2-10-40-36(25)38-27(29)8-4-12-42-38;;;;;;;;;;;/h1-12,17-18H,13-16,19-23H2,(H,43,48)(H,44,49)(H,50,51)(H,52,53)(H,54,55);4*1H3;;;;4*1H2/q;4*-1;+3;;;4*-1.

What are the key properties of azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium)?

azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium) has a molecular weight of 1413.68 g/mol, XLogP of 7.28, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium) is sourced from PubChem (CID 171460074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).