2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione

C36H37BrN2O5 — CID 153400028

IUPAC2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione
SMILESCC#CCC(CO)NC1=CC(=O)c2ccccc2C1=O.CC(C)=CCC/C(C)=C/CNC1=C(Br)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H22BrNO2.C16H15NO3/c1-13(2)7-6-8-14(3)11-12-22-18-17(21)19(23)15-9-4-5-10-16(15)20(18)24;1-2-3-6-11(10-18)17-14-9-15(19)12-7-4-5-8-13(12)16(14)20/h4-5,7,9-11,22H,6,8,12H2,1-3H3;4-5,7-9,11,17-18H,6,10H2,1H3/b14-11+;
InChIKeyOSAKHETYCZSABO-JHGYPSGKSA-N
MW657.61 g/mol
LogP6.27
Rot. Bonds10

About 2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione

2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione (PubChem CID 153400028) has the molecular formula C36H37BrN2O5 and a molecular weight of 657.61 g/mol. Its IUPAC name is 2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione
PubChem CID153400028
Molecular FormulaC36H37BrN2O5
Molecular Weight657.61 g/mol
Exact Mass656.19
IUPAC Name2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione
SMILESCC#CCC(CO)NC1=CC(=O)c2ccccc2C1=O.CC(C)=CCC/C(C)=C/CNC1=C(Br)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H22BrNO2.C16H15NO3/c1-13(2)7-6-8-14(3)11-12-22-18-17(21)19(23)15-9-4-5-10-16(15)20(18)24;1-2-3-6-11(10-18)17-14-9-15(19)12-7-4-5-8-13(12)16(14)20/h4-5,7,9-11,22H,6,8,12H2,1-3H3;4-5,7-9,11,17-18H,6,10H2,1H3/b14-11+;
InChIKeyOSAKHETYCZSABO-JHGYPSGKSA-N
XLogP6.27
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.61
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione?
The IUPAC name of 2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione (CID 153400028) is 2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione is CC#CCC(CO)NC1=CC(=O)c2ccccc2C1=O.CC(C)=CCC/C(C)=C/CNC1=C(Br)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione?
The InChIKey is OSAKHETYCZSABO-JHGYPSGKSA-N. The full InChI is InChI=1S/C20H22BrNO2.C16H15NO3/c1-13(2)7-6-8-14(3)11-12-22-18-17(21)19(23)15-9-4-5-10-16(15)20(18)24;1-2-3-6-11(10-18)17-14-9-15(19)12-7-4-5-8-13(12)16(14)20/h4-5,7,9-11,22H,6,8,12H2,1-3H3;4-5,7-9,11,17-18H,6,10H2,1H3/b14-11+;.
What are the key properties of 2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione?
2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione has a molecular weight of 657.61 g/mol, XLogP of 6.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione;2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione is sourced from PubChem (CID 153400028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).