2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one

C30H32N2O2 — CID 46180669

IUPAC2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one
SMILESCCC(CC)/N=C1\C=C(C2=C/C(=N\C(CC)CC)c3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C30H32N2O2/c1-5-19(6-2)31-27-17-25(29(33)23-15-11-9-13-21(23)27)26-18-28(32-20(7-3)8-4)22-14-10-12-16-24(22)30(26)34/h9-20H,5-8H2,1-4H3/b31-27+,32-28+
InChIKeyVYVTUQINAVFHJC-WWQQVGJXSA-N
MW452.60 g/mol
LogP6.59
Rot. Bonds7

About 2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one

2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one (PubChem CID 46180669) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one.

Molecular Properties

Compound Name2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one
PubChem CID46180669
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one
SMILESCCC(CC)/N=C1\C=C(C2=C/C(=N\C(CC)CC)c3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C30H32N2O2/c1-5-19(6-2)31-27-17-25(29(33)23-15-11-9-13-21(23)27)26-18-28(32-20(7-3)8-4)22-14-10-12-16-24(22)30(26)34/h9-20H,5-8H2,1-4H3/b31-27+,32-28+
InChIKeyVYVTUQINAVFHJC-WWQQVGJXSA-N
XLogP6.59
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one?
The IUPAC name of 2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one (CID 46180669) is 2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one.
What is the SMILES notation for 2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one?
The canonical SMILES for 2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one is CCC(CC)/N=C1\C=C(C2=C/C(=N\C(CC)CC)c3ccccc3C2=O)C(=O)c2ccccc21.
What is the InChIKey of 2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one?
The InChIKey is VYVTUQINAVFHJC-WWQQVGJXSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-5-19(6-2)31-27-17-25(29(33)23-15-11-9-13-21(23)27)26-18-28(32-20(7-3)8-4)22-14-10-12-16-24(22)30(26)34/h9-20H,5-8H2,1-4H3/b31-27+,32-28+.
What are the key properties of 2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one?
2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one has a molecular weight of 452.60 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one is sourced from PubChem (CID 46180669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).