acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane

C27H50N4OS — CID 144752470

About acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane

acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane (PubChem CID 144752470) has the molecular formula C27H50N4OS and a molecular weight of 478.79 g/mol. Its IUPAC name is acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane.

Molecular Properties

• Compound Name: acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane
• PubChem CID: 144752470
• Molecular Formula: C27H50N4OS
• Molecular Weight: 478.79 g/mol
• Exact Mass: 478.37
• IUPAC Name: acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane
• SMILES: C.CC.CC.CC#N.CCCNCC.c1nc(OC2CCCCC2)c2c3c(sc2n1)CCC3
• InChI: InChI=1S/C15H18N2OS.C5H13N.C2H3N.2C2H6.CH4/c1-2-5-10(6-3-1)18-14-13-11-7-4-8-12(11)19-15(13)17-9-16-14;1-3-5-6-4-2;1-2-3;2*1-2;/h9-10H,1-8H2;6H,3-5H2,1-2H3;1H3;2*1-2H3;1H4
• InChIKey: MKFRBSLRKMCQTL-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.79
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane?

The IUPAC name of acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane (CID 144752470) is acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane.

What is the SMILES notation for acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane?

The canonical SMILES for acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane is C.CC.CC.CC#N.CCCNCC.c1nc(OC2CCCCC2)c2c3c(sc2n1)CCC3.

What is the InChIKey of acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane?

The InChIKey is MKFRBSLRKMCQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS.C5H13N.C2H3N.2C2H6.CH4/c1-2-5-10(6-3-1)18-14-13-11-7-4-8-12(11)19-15(13)17-9-16-14;1-3-5-6-4-2;1-2-3;2*1-2;/h9-10H,1-8H2;6H,3-5H2,1-2H3;1H3;2*1-2H3;1H4.

What are the key properties of acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane?

acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane has a molecular weight of 478.79 g/mol, XLogP of 8.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane is sourced from PubChem (CID 144752470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).