2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile

C19H24N3+ — CID 2319317

IUPAC2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C2C=C([NH+]3CCCCCC3)CC[C@H]2CC1
InChIInChI=1S/C19H23N3/c20-13-18(14-21)16-6-5-15-7-8-19(12-17(15)11-16)22-9-3-1-2-4-10-22/h11-12,15H,1-10H2/p+1/t15-/m1/s1
InChIKeyBGGDEFKPEMIBMY-OAHLLOKOSA-O
MW294.42 g/mol
LogP2.80
Rot. Bonds1

About 2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile

2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (PubChem CID 2319317) has the molecular formula C19H24N3+ and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
PubChem CID2319317
Molecular FormulaC19H24N3+
Molecular Weight294.42 g/mol
Exact Mass294.20
IUPAC Name2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C2C=C([NH+]3CCCCCC3)CC[C@H]2CC1
InChIInChI=1S/C19H23N3/c20-13-18(14-21)16-6-5-15-7-8-19(12-17(15)11-16)22-9-3-1-2-4-10-22/h11-12,15H,1-10H2/p+1/t15-/m1/s1
InChIKeyBGGDEFKPEMIBMY-OAHLLOKOSA-O
XLogP2.80
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (CID 2319317) is 2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is N#CC(C#N)=C1C=C2C=C([NH+]3CCCCCC3)CC[C@H]2CC1.
What is the InChIKey of 2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The InChIKey is BGGDEFKPEMIBMY-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H23N3/c20-13-18(14-21)16-6-5-15-7-8-19(12-17(15)11-16)22-9-3-1-2-4-10-22/h11-12,15H,1-10H2/p+1/t15-/m1/s1.
What are the key properties of 2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile has a molecular weight of 294.42 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR)-7-(azepan-1-ium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is sourced from PubChem (CID 2319317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).