ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane

C25H37N — CID 167556352

IUPACethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane
SMILESCC.CCC.CCC.CCN1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C17H15N.2C3H8.C2H6/c1-2-18-13-16-9-4-3-7-14(16)11-12-15-8-5-6-10-17(15)18;2*1-3-2;1-2/h3-10H,2,13H2,1H3;2*3H2,1-2H3;1-2H3
InChIKeyDBFYWYBVPUZWLC-UHFFFAOYSA-N
MW351.58 g/mol
LogP7.29
Rot. Bonds1

About ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane

ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane (PubChem CID 167556352) has the molecular formula C25H37N and a molecular weight of 351.58 g/mol. Its IUPAC name is ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane.

Molecular Properties

Compound Nameethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane
PubChem CID167556352
Molecular FormulaC25H37N
Molecular Weight351.58 g/mol
Exact Mass351.29
IUPAC Nameethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane
SMILESCC.CCC.CCC.CCN1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C17H15N.2C3H8.C2H6/c1-2-18-13-16-9-4-3-7-14(16)11-12-15-8-5-6-10-17(15)18;2*1-3-2;1-2/h3-10H,2,13H2,1H3;2*3H2,1-2H3;1-2H3
InChIKeyDBFYWYBVPUZWLC-UHFFFAOYSA-N
XLogP7.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
CID 167663934
2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
CID 139373276
2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
CID 166999220
5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine
CID 168919536
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)heptane-1,6-dione;phosphorosomethane
CID 162128892
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione
CID 146522722
1,3-diethyl-4H-quinazolin-2-one
CID 22323562
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)icosane-1,5-dione
CID 159766969
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylhexan-1-one
CID 118442173
2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne
CID 135200215
N-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]-2-methylpropanamide
CID 169041010
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide
CID 170100901

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane?
The IUPAC name of ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane (CID 167556352) is ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane.
What is the SMILES notation for ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane?
The canonical SMILES for ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane is CC.CCC.CCC.CCN1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane?
The InChIKey is DBFYWYBVPUZWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N.2C3H8.C2H6/c1-2-18-13-16-9-4-3-7-14(16)11-12-15-8-5-6-10-17(15)18;2*1-3-2;1-2/h3-10H,2,13H2,1H3;2*3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane?
ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane has a molecular weight of 351.58 g/mol, XLogP of 7.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane is sourced from PubChem (CID 167556352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).