7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione

C35H34N2O4 — CID 146335408

IUPAC7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione
SMILESCCCC#CCCNC1=CC(=O)c2ccc(CCCCC#CCCNC3=CC(=O)c4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C35H34N2O4/c1-2-3-4-8-13-20-37-31-24-33(39)27-19-18-25(22-29(27)35(31)41)15-10-7-5-6-9-14-21-36-30-23-32(38)26-16-11-12-17-28(26)34(30)40/h11-12,16-19,22-24,36-37H,2-3,5,7,10,13-15,20-21H2,1H3
InChIKeyHIFUETSIEMJVBZ-UHFFFAOYSA-N
MW546.67 g/mol
LogP5.39
Rot. Bonds11

About 7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione

7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione (PubChem CID 146335408) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione
PubChem CID146335408
Molecular FormulaC35H34N2O4
Molecular Weight546.67 g/mol
Exact Mass546.25
IUPAC Name7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione
SMILESCCCC#CCCNC1=CC(=O)c2ccc(CCCCC#CCCNC3=CC(=O)c4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C35H34N2O4/c1-2-3-4-8-13-20-37-31-24-33(39)27-19-18-25(22-29(27)35(31)41)15-10-7-5-6-9-14-21-36-30-23-32(38)26-16-11-12-17-28(26)34(30)40/h11-12,16-19,22-24,36-37H,2-3,5,7,10,13-15,20-21H2,1H3
InChIKeyHIFUETSIEMJVBZ-UHFFFAOYSA-N
XLogP5.39
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.39
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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Related Compounds

1,4-Naphthoquinone, 2-(cyclohexylmethylamino)-
CID 32141
2-[(2-Phenylethyl)amino]naphthoquinone
CID 304447
2-(Ethylamino)naphthalene-1,4-dione
CID 312577
2-(Propylamino)naphthalene-1,4-dione
CID 349505
2-[(4-Methylbenzyl)amino]naphthoquinone
CID 11185003
N-[3-(cyclohexylamino)-1,4-dioxonaphthalen-2-yl]-N-methylnitrous amide
CID 4267688
2-(Isopentylamino)naphthalene-1,4-dione
CID 141401321
2-[[(1R,2S,4aS,8aS)-1,2,3,4,4a,7,8,8a-Octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]methyl]-6-[(2-phenylethyl)amino]-2,5-cyclohexadiene-1,4-dione
CID 21778674
2-(Butylamino)naphthalene-1,4-dione
CID 312986
2-Piperidino-3-cyclohexylamino-1,4-naphthoquinone
CID 5157266
2-Methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione
CID 10602591
2-[3-[4-(3-Aminopropylamino)butylamino]propylamino]-3-methylnaphthalene-1,4-dione
CID 10643044

Frequently Asked Questions

What is the IUPAC name of 7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione?
The IUPAC name of 7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione (CID 146335408) is 7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione.
What is the SMILES notation for 7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione?
The canonical SMILES for 7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione is CCCC#CCCNC1=CC(=O)c2ccc(CCCCC#CCCNC3=CC(=O)c4ccccc4C3=O)cc2C1=O.
What is the InChIKey of 7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione?
The InChIKey is HIFUETSIEMJVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O4/c1-2-3-4-8-13-20-37-31-24-33(39)27-19-18-25(22-29(27)35(31)41)15-10-7-5-6-9-14-21-36-30-23-32(38)26-16-11-12-17-28(26)34(30)40/h11-12,16-19,22-24,36-37H,2-3,5,7,10,13-15,20-21H2,1H3.
What are the key properties of 7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione?
7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione has a molecular weight of 546.67 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-[(1,4-dioxonaphthalen-2-yl)amino]oct-5-ynyl]-2-(hept-3-ynylamino)naphthalene-1,4-dione is sourced from PubChem (CID 146335408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).