2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione

C25H38N2O3 — CID 166654286

IUPAC2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=C(NCCCC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(N=O)C1=O
InChIInChI=1S/C25H38N2O3/c1-6-8-10-14-20-22(26-17-9-7-2)24(28)21(23(27-30)25(20)29)16-15-19(5)13-11-12-18(3)4/h12,15,26H,6-11,13-14,16-17H2,1-5H3/b19-15+
InChIKeyAZEOLYNVNMTTNS-XDJHFCHBSA-N
MW414.59 g/mol
LogP6.47
Rot. Bonds14

About 2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione

2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 166654286) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID166654286
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=C(NCCCC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(N=O)C1=O
InChIInChI=1S/C25H38N2O3/c1-6-8-10-14-20-22(26-17-9-7-2)24(28)21(23(27-30)25(20)29)16-15-19(5)13-11-12-18(3)4/h12,15,26H,6-11,13-14,16-17H2,1-5H3/b19-15+
InChIKeyAZEOLYNVNMTTNS-XDJHFCHBSA-N
XLogP6.47
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione (CID 166654286) is 2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCC1=C(NCCCC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(N=O)C1=O.
What is the InChIKey of 2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is AZEOLYNVNMTTNS-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-6-8-10-14-20-22(26-17-9-7-2)24(28)21(23(27-30)25(20)29)16-15-19(5)13-11-12-18(3)4/h12,15,26H,6-11,13-14,16-17H2,1-5H3/b19-15+.
What are the key properties of 2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione?
2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 414.59 g/mol, XLogP of 6.47, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 166654286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).