2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile

C18H18N4 — CID 2316406

IUPAC2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile
SMILESCN(C)c1cccc2c(C=C(C#N)C#N)ccc(N(C)C)c12
InChIInChI=1S/C18H18N4/c1-21(2)16-7-5-6-15-14(10-13(11-19)12-20)8-9-17(18(15)16)22(3)4/h5-10H,1-4H3
InChIKeyNZSYHEPXSXAHFI-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.40
Rot. Bonds3

About 2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile

2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile (PubChem CID 2316406) has the molecular formula C18H18N4 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile
PubChem CID2316406
Molecular FormulaC18H18N4
Molecular Weight290.37 g/mol
Exact Mass290.15
IUPAC Name2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile
SMILESCN(C)c1cccc2c(C=C(C#N)C#N)ccc(N(C)C)c12
InChIInChI=1S/C18H18N4/c1-21(2)16-7-5-6-15-14(10-13(11-19)12-20)8-9-17(18(15)16)22(3)4/h5-10H,1-4H3
InChIKeyNZSYHEPXSXAHFI-UHFFFAOYSA-N
XLogP3.40
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile (CID 2316406) is 2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile is CN(C)c1cccc2c(C=C(C#N)C#N)ccc(N(C)C)c12.
What is the InChIKey of 2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile?
The InChIKey is NZSYHEPXSXAHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4/c1-21(2)16-7-5-6-15-14(10-13(11-19)12-20)8-9-17(18(15)16)22(3)4/h5-10H,1-4H3.
What are the key properties of 2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile?
2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile has a molecular weight of 290.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(dimethylamino)naphthalen-1-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2316406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).