bis(quinolin-4-ylmethyl) decanedioate

C30H32N2O4 — CID 101032818

IUPACbis(quinolin-4-ylmethyl) decanedioate
SMILESO=C(CCCCCCCCC(=O)OCc1ccnc2ccccc12)OCc1ccnc2ccccc12
InChIInChI=1S/C30H32N2O4/c33-29(35-21-23-17-19-31-27-13-9-7-11-25(23)27)15-5-3-1-2-4-6-16-30(34)36-22-24-18-20-32-28-14-10-8-12-26(24)28/h7-14,17-20H,1-6,15-16,21-22H2
InChIKeyWFUTTXWQSWSKHW-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.69
Rot. Bonds13

About bis(quinolin-4-ylmethyl) decanedioate

bis(quinolin-4-ylmethyl) decanedioate (PubChem CID 101032818) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is bis(quinolin-4-ylmethyl) decanedioate.

Molecular Properties

Compound Namebis(quinolin-4-ylmethyl) decanedioate
PubChem CID101032818
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Namebis(quinolin-4-ylmethyl) decanedioate
SMILESO=C(CCCCCCCCC(=O)OCc1ccnc2ccccc12)OCc1ccnc2ccccc12
InChIInChI=1S/C30H32N2O4/c33-29(35-21-23-17-19-31-27-13-9-7-11-25(23)27)15-5-3-1-2-4-6-16-30(34)36-22-24-18-20-32-28-14-10-8-12-26(24)28/h7-14,17-20H,1-6,15-16,21-22H2
InChIKeyWFUTTXWQSWSKHW-UHFFFAOYSA-N
XLogP6.69
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.69
H-Bond Donors ≤ 50
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 bis(quinolin-4-ylmethyl) decanedioate?
The IUPAC name of bis(quinolin-4-ylmethyl) decanedioate (CID 101032818) is bis(quinolin-4-ylmethyl) decanedioate.
What is the SMILES notation for bis(quinolin-4-ylmethyl) decanedioate?
The canonical SMILES for bis(quinolin-4-ylmethyl) decanedioate is O=C(CCCCCCCCC(=O)OCc1ccnc2ccccc12)OCc1ccnc2ccccc12.
What is the InChIKey of bis(quinolin-4-ylmethyl) decanedioate?
The InChIKey is WFUTTXWQSWSKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c33-29(35-21-23-17-19-31-27-13-9-7-11-25(23)27)15-5-3-1-2-4-6-16-30(34)36-22-24-18-20-32-28-14-10-8-12-26(24)28/h7-14,17-20H,1-6,15-16,21-22H2.
What are the key properties of bis(quinolin-4-ylmethyl) decanedioate?
bis(quinolin-4-ylmethyl) decanedioate has a molecular weight of 484.60 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(quinolin-4-ylmethyl) decanedioate is sourced from PubChem (CID 101032818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).