CID 11441758

C19H21NO4Ru+2 — CID 11441758

IUPAC—
SMILESCO/C(C)=C1/C(=O)N(C)CC12[CH][CH][C]1OCO[C]1[CH]2.[CH]1[CH][CH][CH][CH]1.[Ru+2]
InChIInChI=1S/C14H16NO4.C5H5.Ru/c1-9(17-3)12-13(16)15(2)7-14(12)5-4-10-11(6-14)19-8-18-10;1-2-4-5-3-1;/h4-6H,7-8H2,1-3H3;1-5H;/q;;+2/b12-9-;;
InChIKeyNABCVDVCGSCDGP-AGZDHKJJSA-N
MW428.45 g/mol
LogP2.08
Rot. Bonds1

About CID 11441758

CID 11441758 (PubChem CID 11441758) has the molecular formula C19H21NO4Ru+2 and a molecular weight of 428.45 g/mol.

Molecular Properties

Compound NameCID 11441758
PubChem CID11441758
Molecular FormulaC19H21NO4Ru+2
Molecular Weight428.45 g/mol
Exact Mass429.05
IUPAC Name—
SMILESCO/C(C)=C1/C(=O)N(C)CC12[CH][CH][C]1OCO[C]1[CH]2.[CH]1[CH][CH][CH][CH]1.[Ru+2]
InChIInChI=1S/C14H16NO4.C5H5.Ru/c1-9(17-3)12-13(16)15(2)7-14(12)5-4-10-11(6-14)19-8-18-10;1-2-4-5-3-1;/h4-6H,7-8H2,1-3H3;1-5H;/q;;+2/b12-9-;;
InChIKeyNABCVDVCGSCDGP-AGZDHKJJSA-N
XLogP2.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11441758?
The IUPAC name of CID 11441758 (CID 11441758) is not available.
What is the SMILES notation for CID 11441758?
The canonical SMILES for CID 11441758 is CO/C(C)=C1/C(=O)N(C)CC12[CH][CH][C]1OCO[C]1[CH]2.[CH]1[CH][CH][CH][CH]1.[Ru+2].
What is the InChIKey of CID 11441758?
The InChIKey is NABCVDVCGSCDGP-AGZDHKJJSA-N. The full InChI is InChI=1S/C14H16NO4.C5H5.Ru/c1-9(17-3)12-13(16)15(2)7-14(12)5-4-10-11(6-14)19-8-18-10;1-2-4-5-3-1;/h4-6H,7-8H2,1-3H3;1-5H;/q;;+2/b12-9-;;.
What are the key properties of CID 11441758?
CID 11441758 has a molecular weight of 428.45 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11441758 is sourced from PubChem (CID 11441758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).