CID 11847300

C33H32ClFe2N3+4 — CID 11847300

IUPAC—
SMILESClc1ccc2c(NCCN(C[C]3[CH][CH][CH][CH]3)C[C]3[CH][CH][CH][CH]3)ccnc2c1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C23H22ClN3.2C5H5.2Fe/c24-20-9-10-21-22(11-12-25-23(21)15-20)26-13-14-27(16-18-5-1-2-6-18)17-19-7-3-4-8-19;2*1-2-4-5-3-1;;/h1-12,15H,13-14,16-17H2,(H,25,26);2*1-5H;;/q;;;2*+2
InChIKeyCHUGGJSJQAKECV-UHFFFAOYSA-N
MW617.78 g/mol
LogP6.45
Rot. Bonds8

About CID 11847300

CID 11847300 (PubChem CID 11847300) has the molecular formula C33H32ClFe2N3+4 and a molecular weight of 617.78 g/mol.

Molecular Properties

Compound NameCID 11847300
PubChem CID11847300
Molecular FormulaC33H32ClFe2N3+4
Molecular Weight617.78 g/mol
Exact Mass617.10
IUPAC Name—
SMILESClc1ccc2c(NCCN(C[C]3[CH][CH][CH][CH]3)C[C]3[CH][CH][CH][CH]3)ccnc2c1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C23H22ClN3.2C5H5.2Fe/c24-20-9-10-21-22(11-12-25-23(21)15-20)26-13-14-27(16-18-5-1-2-6-18)17-19-7-3-4-8-19;2*1-2-4-5-3-1;;/h1-12,15H,13-14,16-17H2,(H,25,26);2*1-5H;;/q;;;2*+2
InChIKeyCHUGGJSJQAKECV-UHFFFAOYSA-N
XLogP6.45
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
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N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
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CID 160577871
N-[2-[bis[2-[(7-chloroquinolin-4-yl)amino]ethyl]amino]ethyl]benzamide
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N-butyl-7-chloroquinolin-4-amine
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CID 70870191
CID 70870191

Frequently Asked Questions

What is the IUPAC name of CID 11847300?
The IUPAC name of CID 11847300 (CID 11847300) is not available.
What is the SMILES notation for CID 11847300?
The canonical SMILES for CID 11847300 is Clc1ccc2c(NCCN(C[C]3[CH][CH][CH][CH]3)C[C]3[CH][CH][CH][CH]3)ccnc2c1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2].
What is the InChIKey of CID 11847300?
The InChIKey is CHUGGJSJQAKECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3.2C5H5.2Fe/c24-20-9-10-21-22(11-12-25-23(21)15-20)26-13-14-27(16-18-5-1-2-6-18)17-19-7-3-4-8-19;2*1-2-4-5-3-1;;/h1-12,15H,13-14,16-17H2,(H,25,26);2*1-5H;;/q;;;2*+2.
What are the key properties of CID 11847300?
CID 11847300 has a molecular weight of 617.78 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11847300 is sourced from PubChem (CID 11847300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).