3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile

C17H20N7+ — CID 22957477

IUPAC3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N(CCC#N)CCC#N)cc1
InChIInChI=1S/C17H20N7/c1-22-13-14-23(2)17(22)21-20-15-5-7-16(8-6-15)24(11-3-9-18)12-4-10-19/h5-8,13-14H,3-4,11-12H2,1-2H3/q+1
InChIKeyDQDPEEHIWULZHH-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.90
Rot. Bonds7

About 3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile

3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile (PubChem CID 22957477) has the molecular formula C17H20N7+ and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile
PubChem CID22957477
Molecular FormulaC17H20N7+
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N(CCC#N)CCC#N)cc1
InChIInChI=1S/C17H20N7/c1-22-13-14-23(2)17(22)21-20-15-5-7-16(8-6-15)24(11-3-9-18)12-4-10-19/h5-8,13-14H,3-4,11-12H2,1-2H3/q+1
InChIKeyDQDPEEHIWULZHH-UHFFFAOYSA-N
XLogP2.90
TPSA84.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile?
The IUPAC name of 3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile (CID 22957477) is 3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile is Cn1cc[n+](C)c1/N=N/c1ccc(N(CCC#N)CCC#N)cc1.
What is the InChIKey of 3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile?
The InChIKey is DQDPEEHIWULZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N7/c1-22-13-14-23(2)17(22)21-20-15-5-7-16(8-6-15)24(11-3-9-18)12-4-10-19/h5-8,13-14H,3-4,11-12H2,1-2H3/q+1.
What are the key properties of 3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile?
3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile has a molecular weight of 322.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile is sourced from PubChem (CID 22957477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).