2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione

C36H54N2O2 — CID 102063511

IUPAC2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione
SMILESCCCCCN(CCCCC)c1ccc(C2C(=O)C(c3ccc(N(CCCCC)CCCCC)cc3)C2=O)cc1
InChIInChI=1S/C36H54N2O2/c1-5-9-13-25-37(26-14-10-6-2)31-21-17-29(18-22-31)33-35(39)34(36(33)40)30-19-23-32(24-20-30)38(27-15-11-7-3)28-16-12-8-4/h17-24,33-34H,5-16,25-28H2,1-4H3
InChIKeyNTSOQYIZOZFTBJ-UHFFFAOYSA-N
MW546.84 g/mol
LogP9.08
Rot. Bonds20

About 2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione

2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione (PubChem CID 102063511) has the molecular formula C36H54N2O2 and a molecular weight of 546.84 g/mol. Its IUPAC name is 2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione.

Molecular Properties

Compound Name2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione
PubChem CID102063511
Molecular FormulaC36H54N2O2
Molecular Weight546.84 g/mol
Exact Mass546.42
IUPAC Name2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione
SMILESCCCCCN(CCCCC)c1ccc(C2C(=O)C(c3ccc(N(CCCCC)CCCCC)cc3)C2=O)cc1
InChIInChI=1S/C36H54N2O2/c1-5-9-13-25-37(26-14-10-6-2)31-21-17-29(18-22-31)33-35(39)34(36(33)40)30-19-23-32(24-20-30)38(27-15-11-7-3)28-16-12-8-4/h17-24,33-34H,5-16,25-28H2,1-4H3
InChIKeyNTSOQYIZOZFTBJ-UHFFFAOYSA-N
XLogP9.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
N,N-diheptyl-4-methylaniline
CID 20558578
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
4-fluoro-N,N-dioctylaniline
CID 91747748
4-[nonyl(pentyl)amino]phenol
CID 174874757
N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide
CID 57256742
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate
CID 102307741
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione?
The IUPAC name of 2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione (CID 102063511) is 2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione.
What is the SMILES notation for 2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione?
The canonical SMILES for 2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione is CCCCCN(CCCCC)c1ccc(C2C(=O)C(c3ccc(N(CCCCC)CCCCC)cc3)C2=O)cc1.
What is the InChIKey of 2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione?
The InChIKey is NTSOQYIZOZFTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O2/c1-5-9-13-25-37(26-14-10-6-2)31-21-17-29(18-22-31)33-35(39)34(36(33)40)30-19-23-32(24-20-30)38(27-15-11-7-3)28-16-12-8-4/h17-24,33-34H,5-16,25-28H2,1-4H3.
What are the key properties of 2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione?
2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione has a molecular weight of 546.84 g/mol, XLogP of 9.08, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione is sourced from PubChem (CID 102063511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).