2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione

C17H18N2O2 — CID 155412099

IUPAC2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(C/C(N)=C/C=C(/C)N)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18N2O2/c1-10(18)7-8-12(19)9-15-11(2)16(20)13-5-3-4-6-14(13)17(15)21/h3-8H,9,18-19H2,1-2H3/b10-7-,12-8-
InChIKeyQTQKSTASYJCLIC-NQXFEYKRSA-N
MW282.34 g/mol
LogP2.48
Rot. Bonds3

About 2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione

2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione (PubChem CID 155412099) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione
PubChem CID155412099
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(C/C(N)=C/C=C(/C)N)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18N2O2/c1-10(18)7-8-12(19)9-15-11(2)16(20)13-5-3-4-6-14(13)17(15)21/h3-8H,9,18-19H2,1-2H3/b10-7-,12-8-
InChIKeyQTQKSTASYJCLIC-NQXFEYKRSA-N
XLogP2.48
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione (CID 155412099) is 2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione is CC1=C(C/C(N)=C/C=C(/C)N)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is QTQKSTASYJCLIC-NQXFEYKRSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-10(18)7-8-12(19)9-15-11(2)16(20)13-5-3-4-6-14(13)17(15)21/h3-8H,9,18-19H2,1-2H3/b10-7-,12-8-.
What are the key properties of 2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione?
2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 282.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 155412099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).