1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one

C35H56N2O — CID 163945129

IUPAC1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one
SMILESCCN(CC)c1ccc(CCCCCCCC(=O)CCCCCCCc2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C35H56N2O/c1-5-36(6-2)33-27-23-31(24-28-33)19-15-11-9-13-17-21-35(38)22-18-14-10-12-16-20-32-25-29-34(30-26-32)37(7-3)8-4/h23-30H,5-22H2,1-4H3
InChIKeyRUKKKTPWWDGTFN-UHFFFAOYSA-N
MW520.85 g/mol
LogP9.41
Rot. Bonds22

About 1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one

1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one (PubChem CID 163945129) has the molecular formula C35H56N2O and a molecular weight of 520.85 g/mol. Its IUPAC name is 1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one.

Molecular Properties

Compound Name1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one
PubChem CID163945129
Molecular FormulaC35H56N2O
Molecular Weight520.85 g/mol
Exact Mass520.44
IUPAC Name1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one
SMILESCCN(CC)c1ccc(CCCCCCCC(=O)CCCCCCCc2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C35H56N2O/c1-5-36(6-2)33-27-23-31(24-28-33)19-15-11-9-13-17-21-35(38)22-18-14-10-12-16-20-32-25-29-34(30-26-32)37(7-3)8-4/h23-30H,5-22H2,1-4H3
InChIKeyRUKKKTPWWDGTFN-UHFFFAOYSA-N
XLogP9.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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1-(4-methylphenyl)dodecan-3-one
CID 105086419
N-acetyl-N-[4-(diethylamino)phenyl]octanamide
CID 59791369
N-[4-(diethylamino)phenyl]undecanamide
CID 4594726
18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
CID 66765992
1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one
CID 70444310
6-(4-methylphenyl)hexanethioic S-acid
CID 177221439

Frequently Asked Questions

What is the IUPAC name of 1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one?
The IUPAC name of 1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one (CID 163945129) is 1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one.
What is the SMILES notation for 1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one?
The canonical SMILES for 1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one is CCN(CC)c1ccc(CCCCCCCC(=O)CCCCCCCc2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one?
The InChIKey is RUKKKTPWWDGTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O/c1-5-36(6-2)33-27-23-31(24-28-33)19-15-11-9-13-17-21-35(38)22-18-14-10-12-16-20-32-25-29-34(30-26-32)37(7-3)8-4/h23-30H,5-22H2,1-4H3.
What are the key properties of 1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one?
1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one has a molecular weight of 520.85 g/mol, XLogP of 9.41, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15-bis[4-(diethylamino)phenyl]pentadecan-8-one is sourced from PubChem (CID 163945129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).