8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane

C26H38N2O — CID 142086759

IUPAC8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane
SMILESC/C=C(N)\C(=C/C)NCCCCCCCC(=O)c1ccc2ccccc2c1.CC
InChIInChI=1S/C24H32N2O.C2H6/c1-3-22(25)23(4-2)26-17-11-7-5-6-8-14-24(27)21-16-15-19-12-9-10-13-20(19)18-21;1-2/h3-4,9-10,12-13,15-16,18,26H,5-8,11,14,17,25H2,1-2H3;1-2H3/b22-3+,23-4+;
InChIKeyWOWSROFGMGCOJH-YDHBEELSSA-N
MW394.60 g/mol
LogP6.75
Rot. Bonds11

About 8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane

8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane (PubChem CID 142086759) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane.

Molecular Properties

Compound Name8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane
PubChem CID142086759
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane
SMILESC/C=C(N)\C(=C/C)NCCCCCCCC(=O)c1ccc2ccccc2c1.CC
InChIInChI=1S/C24H32N2O.C2H6/c1-3-22(25)23(4-2)26-17-11-7-5-6-8-14-24(27)21-16-15-19-12-9-10-13-20(19)18-21;1-2/h3-4,9-10,12-13,15-16,18,26H,5-8,11,14,17,25H2,1-2H3;1-2H3/b22-3+,23-4+;
InChIKeyWOWSROFGMGCOJH-YDHBEELSSA-N
XLogP6.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane?
The IUPAC name of 8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane (CID 142086759) is 8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane.
What is the SMILES notation for 8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane?
The canonical SMILES for 8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane is C/C=C(N)\C(=C/C)NCCCCCCCC(=O)c1ccc2ccccc2c1.CC.
What is the InChIKey of 8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane?
The InChIKey is WOWSROFGMGCOJH-YDHBEELSSA-N. The full InChI is InChI=1S/C24H32N2O.C2H6/c1-3-22(25)23(4-2)26-17-11-7-5-6-8-14-24(27)21-16-15-19-12-9-10-13-20(19)18-21;1-2/h3-4,9-10,12-13,15-16,18,26H,5-8,11,14,17,25H2,1-2H3;1-2H3/b22-3+,23-4+;.
What are the key properties of 8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane?
8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane has a molecular weight of 394.60 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2E,4E)-4-aminohexa-2,4-dien-3-yl]amino]-1-naphthalen-2-yloctan-1-one;ethane is sourced from PubChem (CID 142086759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).