[(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium

C21H22N3+ — CID 2317665

IUPAC[(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium
SMILESC[NH+](Cc1ccccc1)C1=CC2=CC(=C(C#N)C#N)CC[C@H]2CC1
InChIInChI=1S/C21H21N3/c1-24(15-16-5-3-2-4-6-16)21-10-9-17-7-8-18(11-19(17)12-21)20(13-22)14-23/h2-6,11-12,17H,7-10,15H2,1H3/p+1/t17-/m0/s1
InChIKeyZLZGIHBGGSMCLX-KRWDZBQOSA-O
MW316.43 g/mol
LogP3.06
Rot. Bonds3

About [(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium

[(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium (PubChem CID 2317665) has the molecular formula C21H22N3+ and a molecular weight of 316.43 g/mol. Its IUPAC name is [(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium.

Molecular Properties

Compound Name[(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium
PubChem CID2317665
Molecular FormulaC21H22N3+
Molecular Weight316.43 g/mol
Exact Mass316.18
IUPAC Name[(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium
SMILESC[NH+](Cc1ccccc1)C1=CC2=CC(=C(C#N)C#N)CC[C@H]2CC1
InChIInChI=1S/C21H21N3/c1-24(15-16-5-3-2-4-6-16)21-10-9-17-7-8-18(11-19(17)12-21)20(13-22)14-23/h2-6,11-12,17H,7-10,15H2,1H3/p+1/t17-/m0/s1
InChIKeyZLZGIHBGGSMCLX-KRWDZBQOSA-O
XLogP3.06
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 5104070
2-[7-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 101151914
2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 2319326
2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 75064647
2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile
CID 135044650
2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 2323401
2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile
CID 155713102
1-benzyl-3-hydroxypiperidine-4-carbonitrile;ethane
CID 144887397
(3R,4R)-3-hydroxy-1-(2-phenylethyl)piperidine-4-carbonitrile
CID 125493415
benzyl(dimethyl)azanium phenoxide
CID 88771722
(2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile
CID 21344110
ethylbenzene;oxalonitrile;sulfane
CID 174327250

Frequently Asked Questions

What is the IUPAC name of [(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium?
The IUPAC name of [(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium (CID 2317665) is [(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium.
What is the SMILES notation for [(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium?
The canonical SMILES for [(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium is C[NH+](Cc1ccccc1)C1=CC2=CC(=C(C#N)C#N)CC[C@H]2CC1.
What is the InChIKey of [(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium?
The InChIKey is ZLZGIHBGGSMCLX-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H21N3/c1-24(15-16-5-3-2-4-6-16)21-10-9-17-7-8-18(11-19(17)12-21)20(13-22)14-23/h2-6,11-12,17H,7-10,15H2,1H3/p+1/t17-/m0/s1.
What are the key properties of [(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium?
[(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium has a molecular weight of 316.43 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium is sourced from PubChem (CID 2317665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).