2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile

C19H26N4+2 — CID 2319326

IUPAC2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESCC[NH+]1CC[NH+](C2=CC3=CC(=C(C#N)C#N)CC[C@H]3CC2)CC1
InChIInChI=1S/C19H24N4/c1-2-22-7-9-23(10-8-22)19-6-5-15-3-4-16(11-17(15)12-19)18(13-20)14-21/h11-12,15H,2-10H2,1H3/p+2/t15-/m0/s1
InChIKeySNLWWZFCBNHEJV-HNNXBMFYSA-P
MW310.45 g/mol
LogP0.15
Rot. Bonds2

About 2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile

2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (PubChem CID 2319326) has the molecular formula C19H26N4+2 and a molecular weight of 310.45 g/mol. Its IUPAC name is 2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
PubChem CID2319326
Molecular FormulaC19H26N4+2
Molecular Weight310.45 g/mol
Exact Mass310.21
IUPAC Name2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESCC[NH+]1CC[NH+](C2=CC3=CC(=C(C#N)C#N)CC[C@H]3CC2)CC1
InChIInChI=1S/C19H24N4/c1-2-22-7-9-23(10-8-22)19-6-5-15-3-4-16(11-17(15)12-19)18(13-20)14-21/h11-12,15H,2-10H2,1H3/p+2/t15-/m0/s1
InChIKeySNLWWZFCBNHEJV-HNNXBMFYSA-P
XLogP0.15
TPSA56.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 50.15
H-Bond Donors ≤ 52
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-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 75064647
2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 5104070
[(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium
CID 2317665
2-[7-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 101151914
2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile
CID 155713102
ethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate
CID 75064886
2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile
CID 89333270
2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile
CID 135044650
(2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile
CID 21344110
1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium
CID 6942999
N-(1-ethylpiperidin-1-ium-4-ylidene)hydroxylamine
CID 7064913
2-(3-ethylcyclohexylidene)propanedinitrile
CID 126981604

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (CID 2319326) is 2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is CC[NH+]1CC[NH+](C2=CC3=CC(=C(C#N)C#N)CC[C@H]3CC2)CC1.
What is the InChIKey of 2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The InChIKey is SNLWWZFCBNHEJV-HNNXBMFYSA-P. The full InChI is InChI=1S/C19H24N4/c1-2-22-7-9-23(10-8-22)19-6-5-15-3-4-16(11-17(15)12-19)18(13-20)14-21/h11-12,15H,2-10H2,1H3/p+2/t15-/m0/s1.
What are the key properties of 2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile has a molecular weight of 310.45 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is sourced from PubChem (CID 2319326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).