CID 46237810

C30H34ClFeN3O3+2 — CID 46237810

IUPAC—
SMILESCC1(C)COC2(CCN(C[C]3[CH][CH][CH][CH]3)CC2)OO1.Clc1ccc2c(NC[C]3[CH][CH][CH][CH]3)ccnc2c1.[Fe+2]
InChIInChI=1S/C15H12ClN2.C15H22NO3.Fe/c16-12-5-6-13-14(7-8-17-15(13)9-12)18-10-11-3-1-2-4-11;1-14(2)12-17-15(19-18-14)7-9-16(10-8-15)11-13-5-3-4-6-13;/h1-9H,10H2,(H,17,18);3-6H,7-12H2,1-2H3;/q;;+2
InChIKeyNBOOJXJZZXMKQE-UHFFFAOYSA-N
MW575.92 g/mol
LogP5.64
Rot. Bonds5

About CID 46237810

CID 46237810 (PubChem CID 46237810) has the molecular formula C30H34ClFeN3O3+2 and a molecular weight of 575.92 g/mol.

Molecular Properties

Compound NameCID 46237810
PubChem CID46237810
Molecular FormulaC30H34ClFeN3O3+2
Molecular Weight575.92 g/mol
Exact Mass575.16
IUPAC Name—
SMILESCC1(C)COC2(CCN(C[C]3[CH][CH][CH][CH]3)CC2)OO1.Clc1ccc2c(NC[C]3[CH][CH][CH][CH]3)ccnc2c1.[Fe+2]
InChIInChI=1S/C15H12ClN2.C15H22NO3.Fe/c16-12-5-6-13-14(7-8-17-15(13)9-12)18-10-11-3-1-2-4-11;1-14(2)12-17-15(19-18-14)7-9-16(10-8-15)11-13-5-3-4-6-13;/h1-9H,10H2,(H,17,18);3-6H,7-12H2,1-2H3;/q;;+2
InChIKeyNBOOJXJZZXMKQE-UHFFFAOYSA-N
XLogP5.64
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.92
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 46237810?
The IUPAC name of CID 46237810 (CID 46237810) is not available.
What is the SMILES notation for CID 46237810?
The canonical SMILES for CID 46237810 is CC1(C)COC2(CCN(C[C]3[CH][CH][CH][CH]3)CC2)OO1.Clc1ccc2c(NC[C]3[CH][CH][CH][CH]3)ccnc2c1.[Fe+2].
What is the InChIKey of CID 46237810?
The InChIKey is NBOOJXJZZXMKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN2.C15H22NO3.Fe/c16-12-5-6-13-14(7-8-17-15(13)9-12)18-10-11-3-1-2-4-11;1-14(2)12-17-15(19-18-14)7-9-16(10-8-15)11-13-5-3-4-6-13;/h1-9H,10H2,(H,17,18);3-6H,7-12H2,1-2H3;/q;;+2.
What are the key properties of CID 46237810?
CID 46237810 has a molecular weight of 575.92 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46237810 is sourced from PubChem (CID 46237810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).