bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid

C106H120Cl2N6O154 — CID 173323091

IUPACbis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid
SMILESCCN(CC)CCCN1CNc2ccc(Cl)cc2C1=O.CCN(CC)CCCN1CNc2ccc(Cl)cc2C1=O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C15H22ClN3O.38C2H2O4/c2*1-3-18(4-2)8-5-9-19-11-17-14-7-6-12(16)10-13(14)15(19)20;38*3-1(4)2(5)6/h2*6-7,10,17H,3-5,8-9,11H2,1-2H3;38*(H,3,4)(H,5,6)
InChIKeyWBIRYTJZGCYLGF-UHFFFAOYSA-N
MW4012.92 g/mol
LogP-26.29
Rot. Bonds12

About bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid

bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid (PubChem CID 173323091) has the molecular formula C106H120Cl2N6O154 and a molecular weight of 4012.92 g/mol. Its IUPAC name is bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid.

Molecular Properties

Compound Namebis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid
PubChem CID173323091
Molecular FormulaC106H120Cl2N6O154
Molecular Weight4012.92 g/mol
Exact Mass4010.11
IUPAC Namebis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid
SMILESCCN(CC)CCCN1CNc2ccc(Cl)cc2C1=O.CCN(CC)CCCN1CNc2ccc(Cl)cc2C1=O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C15H22ClN3O.38C2H2O4/c2*1-3-18(4-2)8-5-9-19-11-17-14-7-6-12(16)10-13(14)15(19)20;38*3-1(4)2(5)6/h2*6-7,10,17H,3-5,8-9,11H2,1-2H3;38*(H,3,4)(H,5,6)
InChIKeyWBIRYTJZGCYLGF-UHFFFAOYSA-N
XLogP-26.29
TPSA2905.96 Ų
H-Bond Donors78
H-Bond Acceptors82
Rotatable Bonds12
Heavy Atoms268
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004012.92
LogP ≤ 5-26.29
H-Bond Donors ≤ 578
H-Bond Acceptors ≤ 1082

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Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid?
The IUPAC name of bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid (CID 173323091) is bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid.
What is the SMILES notation for bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid?
The canonical SMILES for bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid is CCN(CC)CCCN1CNc2ccc(Cl)cc2C1=O.CCN(CC)CCCN1CNc2ccc(Cl)cc2C1=O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid?
The InChIKey is WBIRYTJZGCYLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22ClN3O.38C2H2O4/c2*1-3-18(4-2)8-5-9-19-11-17-14-7-6-12(16)10-13(14)15(19)20;38*3-1(4)2(5)6/h2*6-7,10,17H,3-5,8-9,11H2,1-2H3;38*(H,3,4)(H,5,6).
What are the key properties of bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid?
bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid has a molecular weight of 4012.92 g/mol, XLogP of -26.29, 12 rotatable bonds, 78 hydrogen bond donors, and 82 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid is sourced from PubChem (CID 173323091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).