N,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine

C27H32N4O2 — CID 118717462

IUPACN,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine
SMILESCOc1cccc2c(NCCCCCCCNc3ccnc4c(OC)cccc34)ccnc12
InChIInChI=1S/C27H32N4O2/c1-32-24-12-8-10-20-22(14-18-30-26(20)24)28-16-6-4-3-5-7-17-29-23-15-19-31-27-21(23)11-9-13-25(27)33-2/h8-15,18-19H,3-7,16-17H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyXGRRECSBDVKHCC-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.27
Rot. Bonds12

About N,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine

N,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine (PubChem CID 118717462) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine.

Molecular Properties

Compound NameN,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine
PubChem CID118717462
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine
SMILESCOc1cccc2c(NCCCCCCCNc3ccnc4c(OC)cccc34)ccnc12
InChIInChI=1S/C27H32N4O2/c1-32-24-12-8-10-20-22(14-18-30-26(20)24)28-16-6-4-3-5-7-17-29-23-15-19-31-27-21(23)11-9-13-25(27)33-2/h8-15,18-19H,3-7,16-17H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyXGRRECSBDVKHCC-UHFFFAOYSA-N
XLogP6.27
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine?
The IUPAC name of N,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine (CID 118717462) is N,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine.
What is the SMILES notation for N,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine?
The canonical SMILES for N,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine is COc1cccc2c(NCCCCCCCNc3ccnc4c(OC)cccc34)ccnc12.
What is the InChIKey of N,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine?
The InChIKey is XGRRECSBDVKHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-32-24-12-8-10-20-22(14-18-30-26(20)24)28-16-6-4-3-5-7-17-29-23-15-19-31-27-21(23)11-9-13-25(27)33-2/h8-15,18-19H,3-7,16-17H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine?
N,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine has a molecular weight of 444.58 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(8-methoxyquinolin-4-yl)heptane-1,7-diamine is sourced from PubChem (CID 118717462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).