dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate)

C46H48I4Li2N6O8 — CID 161284405

IUPACdilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate)
SMILESO=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)[O-])c1ccc(N2CCN(C3CC3)CC2)cc1.O=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)[O-])c1ccc(N2CCN(C3CC3)CC2)cc1.[Li+].[Li+]
InChIInChI=1S/2C23H25I2N3O4.2Li/c2*24-18-11-14(12-19(25)21(18)29)13-20(23(31)32)26-22(30)15-1-3-16(4-2-15)27-7-9-28(10-8-27)17-5-6-17;;/h2*1-4,11-12,17,20,29H,5-10,13H2,(H,26,30)(H,31,32);;/q;;2*+1/p-2
InChIKeyVFNDROJTSJVTHI-UHFFFAOYSA-L
MW1334.42 g/mol
LogP-2.04
Rot. Bonds14

About dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate)

dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate) (PubChem CID 161284405) has the molecular formula C46H48I4Li2N6O8 and a molecular weight of 1334.42 g/mol. Its IUPAC name is dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate).

Molecular Properties

Compound Namedilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate)
PubChem CID161284405
Molecular FormulaC46H48I4Li2N6O8
Molecular Weight1334.42 g/mol
Exact Mass1334.00
IUPAC Namedilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate)
SMILESO=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)[O-])c1ccc(N2CCN(C3CC3)CC2)cc1.O=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)[O-])c1ccc(N2CCN(C3CC3)CC2)cc1.[Li+].[Li+]
InChIInChI=1S/2C23H25I2N3O4.2Li/c2*24-18-11-14(12-19(25)21(18)29)13-20(23(31)32)26-22(30)15-1-3-16(4-2-15)27-7-9-28(10-8-27)17-5-6-17;;/h2*1-4,11-12,17,20,29H,5-10,13H2,(H,26,30)(H,31,32);;/q;;2*+1/p-2
InChIKeyVFNDROJTSJVTHI-UHFFFAOYSA-L
XLogP-2.04
TPSA191.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001334.42
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate)?
The IUPAC name of dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate) (CID 161284405) is dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate).
What is the SMILES notation for dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate)?
The canonical SMILES for dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate) is O=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)[O-])c1ccc(N2CCN(C3CC3)CC2)cc1.O=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)[O-])c1ccc(N2CCN(C3CC3)CC2)cc1.[Li+].[Li+].
What is the InChIKey of dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate)?
The InChIKey is VFNDROJTSJVTHI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H25I2N3O4.2Li/c2*24-18-11-14(12-19(25)21(18)29)13-20(23(31)32)26-22(30)15-1-3-16(4-2-15)27-7-9-28(10-8-27)17-5-6-17;;/h2*1-4,11-12,17,20,29H,5-10,13H2,(H,26,30)(H,31,32);;/q;;2*+1/p-2.
What are the key properties of dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate)?
dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate) has a molecular weight of 1334.42 g/mol, XLogP of -2.04, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate) is sourced from PubChem (CID 161284405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).