CID 11847142

C34H34ClFe2N3+4 — CID 11847142

IUPAC—
SMILESClc1ccc2c(NCCCN(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/C24H24ClN3.2C5H5.2Fe/c25-21-10-11-22-23(12-14-27-24(22)16-21)26-13-5-15-28(17-19-6-1-2-7-19)18-20-8-3-4-9-20;2*1-2-4-5-3-1;;/h1-4,6-12,14,16H,5,13,15,17-18H2,(H,26,27);2*1-5H;;/q;;;2*+2
InChIKeyYEHWGUBUYMDHLP-UHFFFAOYSA-N
MW631.81 g/mol
LogP6.84
Rot. Bonds9

About CID 11847142

CID 11847142 (PubChem CID 11847142) has the molecular formula C34H34ClFe2N3+4 and a molecular weight of 631.81 g/mol.

Molecular Properties

Compound NameCID 11847142
PubChem CID11847142
Molecular FormulaC34H34ClFe2N3+4
Molecular Weight631.81 g/mol
Exact Mass631.11
IUPAC Name—
SMILESClc1ccc2c(NCCCN(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/C24H24ClN3.2C5H5.2Fe/c25-21-10-11-22-23(12-14-27-24(22)16-21)26-13-5-15-28(17-19-6-1-2-7-19)18-20-8-3-4-9-20;2*1-2-4-5-3-1;;/h1-4,6-12,14,16H,5,13,15,17-18H2,(H,26,27);2*1-5H;;/q;;;2*+2
InChIKeyYEHWGUBUYMDHLP-UHFFFAOYSA-N
XLogP6.84
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.81
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
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N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine
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N-butyl-7-chloroquinolin-4-amine
CID 10037042
6-[(7-chloroquinolin-4-yl)amino]hexan-1-ol;hydrochloride
CID 21424794
CID 70870191
CID 70870191
N'-[(5-chlorofuran-2-yl)methyl]-N-(7-chloroquinolin-4-yl)-N'-propylpropane-1,3-diamine
CID 11847123
CID 10553106
CID 10553106
CID 66549609
CID 66549609
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989

Frequently Asked Questions

What is the IUPAC name of CID 11847142?
The IUPAC name of CID 11847142 (CID 11847142) is not available.
What is the SMILES notation for CID 11847142?
The canonical SMILES for CID 11847142 is Clc1ccc2c(NCCCN(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 11847142?
The InChIKey is YEHWGUBUYMDHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3.2C5H5.2Fe/c25-21-10-11-22-23(12-14-27-24(22)16-21)26-13-5-15-28(17-19-6-1-2-7-19)18-20-8-3-4-9-20;2*1-2-4-5-3-1;;/h1-4,6-12,14,16H,5,13,15,17-18H2,(H,26,27);2*1-5H;;/q;;;2*+2.
What are the key properties of CID 11847142?
CID 11847142 has a molecular weight of 631.81 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11847142 is sourced from PubChem (CID 11847142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).