1-[7-(dihexylamino)anthracen-1-yl]propan-1-one

C29H39NO — CID 102525740

IUPAC1-[7-(dihexylamino)anthracen-1-yl]propan-1-one
SMILESCCCCCCN(CCCCCC)c1ccc2cc3cccc(C(=O)CC)c3cc2c1
InChIInChI=1S/C29H39NO/c1-4-7-9-11-18-30(19-12-10-8-5-2)26-17-16-23-20-24-14-13-15-27(29(31)6-3)28(24)22-25(23)21-26/h13-17,20-22H,4-12,18-19H2,1-3H3
InChIKeyZTFNSBZNCWYSAM-UHFFFAOYSA-N
MW417.64 g/mol
LogP8.55
Rot. Bonds13

About 1-[7-(dihexylamino)anthracen-1-yl]propan-1-one

1-[7-(dihexylamino)anthracen-1-yl]propan-1-one (PubChem CID 102525740) has the molecular formula C29H39NO and a molecular weight of 417.64 g/mol. Its IUPAC name is 1-[7-(dihexylamino)anthracen-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-(dihexylamino)anthracen-1-yl]propan-1-one
PubChem CID102525740
Molecular FormulaC29H39NO
Molecular Weight417.64 g/mol
Exact Mass417.30
IUPAC Name1-[7-(dihexylamino)anthracen-1-yl]propan-1-one
SMILESCCCCCCN(CCCCCC)c1ccc2cc3cccc(C(=O)CC)c3cc2c1
InChIInChI=1S/C29H39NO/c1-4-7-9-11-18-30(19-12-10-8-5-2)26-17-16-23-20-24-14-13-15-27(29(31)6-3)28(24)22-25(23)21-26/h13-17,20-22H,4-12,18-19H2,1-3H3
InChIKeyZTFNSBZNCWYSAM-UHFFFAOYSA-N
XLogP8.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(dihexylamino)anthracen-1-yl]propan-1-one?
The IUPAC name of 1-[7-(dihexylamino)anthracen-1-yl]propan-1-one (CID 102525740) is 1-[7-(dihexylamino)anthracen-1-yl]propan-1-one.
What is the SMILES notation for 1-[7-(dihexylamino)anthracen-1-yl]propan-1-one?
The canonical SMILES for 1-[7-(dihexylamino)anthracen-1-yl]propan-1-one is CCCCCCN(CCCCCC)c1ccc2cc3cccc(C(=O)CC)c3cc2c1.
What is the InChIKey of 1-[7-(dihexylamino)anthracen-1-yl]propan-1-one?
The InChIKey is ZTFNSBZNCWYSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO/c1-4-7-9-11-18-30(19-12-10-8-5-2)26-17-16-23-20-24-14-13-15-27(29(31)6-3)28(24)22-25(23)21-26/h13-17,20-22H,4-12,18-19H2,1-3H3.
What are the key properties of 1-[7-(dihexylamino)anthracen-1-yl]propan-1-one?
1-[7-(dihexylamino)anthracen-1-yl]propan-1-one has a molecular weight of 417.64 g/mol, XLogP of 8.55, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dihexylamino)anthracen-1-yl]propan-1-one is sourced from PubChem (CID 102525740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).