2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one

C37H60N2O — CID 101207147

IUPAC2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCCCCNc1ccc(-c2ccc(NCCCCCCCCCCCC)c(=O)cc2)cc1
InChIInChI=1S/C37H60N2O/c1-3-5-7-9-11-13-15-17-19-21-31-38-35-27-23-33(24-28-35)34-25-29-36(37(40)30-26-34)39-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,38H,3-22,31-32H2,1-2H3,(H,39,40)
InChIKeyQISYNEUSERCKSE-UHFFFAOYSA-N
MW548.90 g/mol
LogP11.38
Rot. Bonds25

About 2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one

2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 101207147) has the molecular formula C37H60N2O and a molecular weight of 548.90 g/mol. Its IUPAC name is 2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one
PubChem CID101207147
Molecular FormulaC37H60N2O
Molecular Weight548.90 g/mol
Exact Mass548.47
IUPAC Name2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCCCCNc1ccc(-c2ccc(NCCCCCCCCCCCC)c(=O)cc2)cc1
InChIInChI=1S/C37H60N2O/c1-3-5-7-9-11-13-15-17-19-21-31-38-35-27-23-33(24-28-35)34-25-29-36(37(40)30-26-34)39-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,38H,3-22,31-32H2,1-2H3,(H,39,40)
InChIKeyQISYNEUSERCKSE-UHFFFAOYSA-N
XLogP11.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.90
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(octadecylamino)phenyl]aniline
CID 102249845
4-methyl-N-octylaniline
CID 11816856
4-fluoro-N-heptylaniline
CID 43129312
4-(nonadecylamino)benzaldehyde
CID 20556317
4-(decylamino)benzonitrile
CID 23349332
N-nonadecylaniline
CID 54509054
4-methylsulfonyl-N-nonylaniline
CID 43129285
5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one
CID 101337988
N-heptylaniline;hydrate
CID 174886464
N-decyl-4-(trifluoromethyl)aniline
CID 63488784
4-(chloromethyl)-N-hexylaniline
CID 65025803
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626

Frequently Asked Questions

What is the IUPAC name of 2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one (CID 101207147) is 2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one is CCCCCCCCCCCCNc1ccc(-c2ccc(NCCCCCCCCCCCC)c(=O)cc2)cc1.
What is the InChIKey of 2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is QISYNEUSERCKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N2O/c1-3-5-7-9-11-13-15-17-19-21-31-38-35-27-23-33(24-28-35)34-25-29-36(37(40)30-26-34)39-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,38H,3-22,31-32H2,1-2H3,(H,39,40).
What are the key properties of 2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one?
2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 548.90 g/mol, XLogP of 11.38, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 101207147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).