7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione

C31H26N2O4 — CID 146335589

IUPAC7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione
SMILESCC#CC(CNC1=CC(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)C(NCCC#CCC)=CC2=O
InChIInChI=1S/C31H26N2O4/c1-3-5-6-9-15-32-26-17-29(35)23-14-13-20(16-25(23)31(26)37)21(10-4-2)19-33-27-18-28(34)22-11-7-8-12-24(22)30(27)36/h7-8,11-14,16-18,21,32-33H,3,9,15,19H2,1-2H3
InChIKeyZVWQMNZBLGJPFL-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.00
Rot. Bonds7

About 7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione

7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione (PubChem CID 146335589) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione
PubChem CID146335589
Molecular FormulaC31H26N2O4
Molecular Weight490.56 g/mol
Exact Mass490.19
IUPAC Name7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione
SMILESCC#CC(CNC1=CC(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)C(NCCC#CCC)=CC2=O
InChIInChI=1S/C31H26N2O4/c1-3-5-6-9-15-32-26-17-29(35)23-14-13-20(16-25(23)31(26)37)21(10-4-2)19-33-27-18-28(34)22-11-7-8-12-24(22)30(27)36/h7-8,11-14,16-18,21,32-33H,3,9,15,19H2,1-2H3
InChIKeyZVWQMNZBLGJPFL-UHFFFAOYSA-N
XLogP4.00
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione?
The IUPAC name of 7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione (CID 146335589) is 7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione.
What is the SMILES notation for 7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione?
The canonical SMILES for 7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione is CC#CC(CNC1=CC(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)C(NCCC#CCC)=CC2=O.
What is the InChIKey of 7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione?
The InChIKey is ZVWQMNZBLGJPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4/c1-3-5-6-9-15-32-26-17-29(35)23-14-13-20(16-25(23)31(26)37)21(10-4-2)19-33-27-18-28(34)22-11-7-8-12-24(22)30(27)36/h7-8,11-14,16-18,21,32-33H,3,9,15,19H2,1-2H3.
What are the key properties of 7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione?
7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione has a molecular weight of 490.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(1,4-dioxonaphthalen-2-yl)amino]pent-3-yn-2-yl]-2-(hex-3-ynylamino)naphthalene-1,4-dione is sourced from PubChem (CID 146335589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).