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

C36H35BrN2O5 — CID 146335591

IUPAC2-bromo-3-[[(2E,6E)-8-[7-(1-hydroxyhex-4-yn-2-ylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione
SMILESCC#CCC(CO)NC1=CC(=O)c2ccc(C/C(C)=C/CC/C(C)=C/CNC3=C(Br)C(=O)c4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C36H35BrN2O5/c1-4-5-11-25(21-40)39-30-20-31(41)26-15-14-24(19-29(26)34(30)42)18-23(3)10-8-9-22(2)16-17-38-33-32(37)35(43)27-12-6-7-13-28(27)36(33)44/h6-7,10,12-16,19-20,25,38-40H,8-9,11,17-18,21H2,1-3H3/b22-16+,23-10+
InChIKeyXWFYSVHHCGMHOK-BGFVVBSLSA-N
MW655.59 g/mol
LogP5.80
Rot. Bonds12

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

2-bromo-3-[[(2E,6E)-8-[7-(1-hydroxyhex-4-yn-2-ylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione (PubChem CID 146335591) has the molecular formula C36H35BrN2O5 and a molecular weight of 655.59 g/mol. Its IUPAC name is 2-bromo-3-[[(2E,6E)-8-[7-(1-hydroxyhex-4-yn-2-ylamino)-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-(1-hydroxyhex-4-yn-2-ylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione
PubChem CID146335591
Molecular FormulaC36H35BrN2O5
Molecular Weight655.59 g/mol
Exact Mass654.17
IUPAC Name2-bromo-3-[[(2E,6E)-8-[7-(1-hydroxyhex-4-yn-2-ylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione
SMILESCC#CCC(CO)NC1=CC(=O)c2ccc(C/C(C)=C/CC/C(C)=C/CNC3=C(Br)C(=O)c4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C36H35BrN2O5/c1-4-5-11-25(21-40)39-30-20-31(41)26-15-14-24(19-29(26)34(30)42)18-23(3)10-8-9-22(2)16-17-38-33-32(37)35(43)27-12-6-7-13-28(27)36(33)44/h6-7,10,12-16,19-20,25,38-40H,8-9,11,17-18,21H2,1-3H3/b22-16+,23-10+
InChIKeyXWFYSVHHCGMHOK-BGFVVBSLSA-N
XLogP5.80
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.59
LogP ≤ 55.80
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,6E)-8-[7-(1-hydroxyhex-4-yn-2-ylamino)-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-(1-hydroxyhex-4-yn-2-ylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione (CID 146335591) is 2-bromo-3-[[(2E,6E)-8-[7-(1-hydroxyhex-4-yn-2-ylamino)-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-(1-hydroxyhex-4-yn-2-ylamino)-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-(1-hydroxyhex-4-yn-2-ylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione is CC#CCC(CO)NC1=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-(1-hydroxyhex-4-yn-2-ylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione?
The InChIKey is XWFYSVHHCGMHOK-BGFVVBSLSA-N. The full InChI is InChI=1S/C36H35BrN2O5/c1-4-5-11-25(21-40)39-30-20-31(41)26-15-14-24(19-29(26)34(30)42)18-23(3)10-8-9-22(2)16-17-38-33-32(37)35(43)27-12-6-7-13-28(27)36(33)44/h6-7,10,12-16,19-20,25,38-40H,8-9,11,17-18,21H2,1-3H3/b22-16+,23-10+.
What are the key properties of 2-bromo-3-[[(2E,6E)-8-[7-(1-hydroxyhex-4-yn-2-ylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione?
2-bromo-3-[[(2E,6E)-8-[7-(1-hydroxyhex-4-yn-2-ylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione has a molecular weight of 655.59 g/mol, XLogP of 5.80, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[[(2E,6E)-8-[7-(1-hydroxyhex-4-yn-2-ylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione is sourced from PubChem (CID 146335591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).