CID 154711712

C30H34FeN2O3S2 — CID 154711712

IUPAC—
SMILESCCOC(=O)N1CCN(C2CC(c3ccccc3)C(C(=O)C3=C[CH]C=C3)=C(SC)S2)CC1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C25H29N2O3S2.C5H5.Fe/c1-3-30-25(29)27-15-13-26(14-16-27)21-17-20(18-9-5-4-6-10-18)22(24(31-2)32-21)23(28)19-11-7-8-12-19;1-2-4-5-3-1;/h4-12,20-21H,3,13-17H2,1-2H3;1-5H;
InChIKeySVBMNRJHUZGAAP-UHFFFAOYSA-N
MW590.59 g/mol
LogP6.17
Rot. Bonds6

About CID 154711712

CID 154711712 (PubChem CID 154711712) has the molecular formula C30H34FeN2O3S2 and a molecular weight of 590.59 g/mol.

Molecular Properties

Compound NameCID 154711712
PubChem CID154711712
Molecular FormulaC30H34FeN2O3S2
Molecular Weight590.59 g/mol
Exact Mass590.14
IUPAC Name—
SMILESCCOC(=O)N1CCN(C2CC(c3ccccc3)C(C(=O)C3=C[CH]C=C3)=C(SC)S2)CC1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C25H29N2O3S2.C5H5.Fe/c1-3-30-25(29)27-15-13-26(14-16-27)21-17-20(18-9-5-4-6-10-18)22(24(31-2)32-21)23(28)19-11-7-8-12-19;1-2-4-5-3-1;/h4-12,20-21H,3,13-17H2,1-2H3;1-5H;
InChIKeySVBMNRJHUZGAAP-UHFFFAOYSA-N
XLogP6.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 154711712?
The IUPAC name of CID 154711712 (CID 154711712) is not available.
What is the SMILES notation for CID 154711712?
The canonical SMILES for CID 154711712 is CCOC(=O)N1CCN(C2CC(c3ccccc3)C(C(=O)C3=C[CH]C=C3)=C(SC)S2)CC1.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 154711712?
The InChIKey is SVBMNRJHUZGAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N2O3S2.C5H5.Fe/c1-3-30-25(29)27-15-13-26(14-16-27)21-17-20(18-9-5-4-6-10-18)22(24(31-2)32-21)23(28)19-11-7-8-12-19;1-2-4-5-3-1;/h4-12,20-21H,3,13-17H2,1-2H3;1-5H;.
What are the key properties of CID 154711712?
CID 154711712 has a molecular weight of 590.59 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154711712 is sourced from PubChem (CID 154711712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).