6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione

C32H28N2O4 — CID 146335420

IUPAC6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione
SMILESCCC#CCNC1=CC(=O)c2cc(CCCC#CCCNC3=CC(=O)c4ccccc4C3=O)ccc2C1=O
InChIInChI=1S/C32H28N2O4/c1-2-3-10-17-33-28-21-30(36)26-19-22(15-16-25(26)32(28)38)12-7-5-4-6-11-18-34-27-20-29(35)23-13-8-9-14-24(23)31(27)37/h8-9,13-16,19-21,33-34H,2,5,7,11-12,17-18H2,1H3
InChIKeyXQHIBXVVENNMAT-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.22
Rot. Bonds8

About 6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione

6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione (PubChem CID 146335420) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione
PubChem CID146335420
Molecular FormulaC32H28N2O4
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione
SMILESCCC#CCNC1=CC(=O)c2cc(CCCC#CCCNC3=CC(=O)c4ccccc4C3=O)ccc2C1=O
InChIInChI=1S/C32H28N2O4/c1-2-3-10-17-33-28-21-30(36)26-19-22(15-16-25(26)32(28)38)12-7-5-4-6-11-18-34-27-20-29(35)23-13-8-9-14-24(23)31(27)37/h8-9,13-16,19-21,33-34H,2,5,7,11-12,17-18H2,1H3
InChIKeyXQHIBXVVENNMAT-UHFFFAOYSA-N
XLogP4.22
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.22
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 6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione?
The IUPAC name of 6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione (CID 146335420) is 6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione.
What is the SMILES notation for 6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione?
The canonical SMILES for 6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione is CCC#CCNC1=CC(=O)c2cc(CCCC#CCCNC3=CC(=O)c4ccccc4C3=O)ccc2C1=O.
What is the InChIKey of 6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione?
The InChIKey is XQHIBXVVENNMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4/c1-2-3-10-17-33-28-21-30(36)26-19-22(15-16-25(26)32(28)38)12-7-5-4-6-11-18-34-27-20-29(35)23-13-8-9-14-24(23)31(27)37/h8-9,13-16,19-21,33-34H,2,5,7,11-12,17-18H2,1H3.
What are the key properties of 6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione?
6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione has a molecular weight of 504.59 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]-2-(pent-2-ynylamino)naphthalene-1,4-dione is sourced from PubChem (CID 146335420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).