2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione

C36H35BrN2O4 — CID 146335586

IUPAC2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione
SMILESCCCC#CCNC1=CC(=O)c2ccc(C/C(C)=C/CC/C(C)=C/CNC3=C(Br)C(=O)c4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C36H35BrN2O4/c1-4-5-6-9-18-38-30-22-31(40)26-16-15-25(21-29(26)34(30)41)20-24(3)12-10-11-23(2)17-19-39-33-32(37)35(42)27-13-7-8-14-28(27)36(33)43/h7-8,12-17,21-22,38-39H,4-5,10-11,18-20H2,1-3H3/b23-17+,24-12+
InChIKeyJQXLWBKFFPIQNO-JYSKBDQESA-N
MW639.59 g/mol
LogP6.83
Rot. Bonds11

About 2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione

2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione (PubChem CID 146335586) has the molecular formula C36H35BrN2O4 and a molecular weight of 639.59 g/mol. Its IUPAC name is 2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione
PubChem CID146335586
Molecular FormulaC36H35BrN2O4
Molecular Weight639.59 g/mol
Exact Mass638.18
IUPAC Name2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione
SMILESCCCC#CCNC1=CC(=O)c2ccc(C/C(C)=C/CC/C(C)=C/CNC3=C(Br)C(=O)c4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C36H35BrN2O4/c1-4-5-6-9-18-38-30-22-31(40)26-16-15-25(21-29(26)34(30)41)20-24(3)12-10-11-23(2)17-19-39-33-32(37)35(42)27-13-7-8-14-28(27)36(33)43/h7-8,12-17,21-22,38-39H,4-5,10-11,18-20H2,1-3H3/b23-17+,24-12+
InChIKeyJQXLWBKFFPIQNO-JYSKBDQESA-N
XLogP6.83
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.59
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione?
The IUPAC name of 2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione (CID 146335586) is 2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione.
What is the SMILES notation for 2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione?
The canonical SMILES for 2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione is CCCC#CCNC1=CC(=O)c2ccc(C/C(C)=C/CC/C(C)=C/CNC3=C(Br)C(=O)c4ccccc4C3=O)cc2C1=O.
What is the InChIKey of 2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione?
The InChIKey is JQXLWBKFFPIQNO-JYSKBDQESA-N. The full InChI is InChI=1S/C36H35BrN2O4/c1-4-5-6-9-18-38-30-22-31(40)26-16-15-25(21-29(26)34(30)41)20-24(3)12-10-11-23(2)17-19-39-33-32(37)35(42)27-13-7-8-14-28(27)36(33)43/h7-8,12-17,21-22,38-39H,4-5,10-11,18-20H2,1-3H3/b23-17+,24-12+.
What are the key properties of 2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione?
2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione has a molecular weight of 639.59 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[[(2E,6E)-8-[7-(hex-2-ynylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione is sourced from PubChem (CID 146335586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).