4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione

C26H27N3O2 — CID 46498799

IUPAC4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione
SMILESCN(C)c1cccc2c1C(=O)C(=O)C=C2c1ccc(N(C)C)c2c(N(C)C)cccc12
InChIInChI=1S/C26H27N3O2/c1-27(2)20-11-7-9-17-16(13-14-22(24(17)20)29(5)6)19-15-23(30)26(31)25-18(19)10-8-12-21(25)28(3)4/h7-15H,1-6H3
InChIKeyDXBSAUHKNPDWMH-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.23
Rot. Bonds4

About 4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione

4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione (PubChem CID 46498799) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione
PubChem CID46498799
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione
SMILESCN(C)c1cccc2c1C(=O)C(=O)C=C2c1ccc(N(C)C)c2c(N(C)C)cccc12
InChIInChI=1S/C26H27N3O2/c1-27(2)20-11-7-9-17-16(13-14-22(24(17)20)29(5)6)19-15-23(30)26(31)25-18(19)10-8-12-21(25)28(3)4/h7-15H,1-6H3
InChIKeyDXBSAUHKNPDWMH-UHFFFAOYSA-N
XLogP4.23
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione?
The IUPAC name of 4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione (CID 46498799) is 4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione.
What is the SMILES notation for 4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione?
The canonical SMILES for 4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione is CN(C)c1cccc2c1C(=O)C(=O)C=C2c1ccc(N(C)C)c2c(N(C)C)cccc12.
What is the InChIKey of 4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione?
The InChIKey is DXBSAUHKNPDWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-27(2)20-11-7-9-17-16(13-14-22(24(17)20)29(5)6)19-15-23(30)26(31)25-18(19)10-8-12-21(25)28(3)4/h7-15H,1-6H3.
What are the key properties of 4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione?
4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione has a molecular weight of 413.52 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(dimethylamino)naphthalen-1-yl]-8-(dimethylamino)naphthalene-1,2-dione is sourced from PubChem (CID 46498799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).