(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane

C27H42N4O — CID 171081189

About (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane

(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane (PubChem CID 171081189) has the molecular formula C27H42N4O and a molecular weight of 438.66 g/mol. Its IUPAC name is (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane.

Molecular Properties

• Compound Name: (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane
• PubChem CID: 171081189
• Molecular Formula: C27H42N4O
• Molecular Weight: 438.66 g/mol
• Exact Mass: 438.34
• IUPAC Name: (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane
• SMILES: C=C/C1=C\C(=C)/C(C)=N/C(=N\CC)Nc2cccc(c2)CN(C)C/C=C/CCO1.CCC.[H][H]
• InChI: InChI=1S/C24H32N4O.C3H8.H2/c1-6-23-16-19(3)20(4)26-24(25-7-2)27-22-13-11-12-21(17-22)18-28(5)14-9-8-10-15-29-23;1-3-2;/h6,8-9,11-13,16-17H,1,3,7,10,14-15,18H2,2,4-5H3,(H,25,27);3H2,1-2H3;1H/b9-8+,23-16+,26-20-
• InChIKey: SPVKTMOUSUNJNZ-HIIMIILSSA-N
• XLogP: 6.63
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.66
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane?

The IUPAC name of (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane (CID 171081189) is (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane.

What is the SMILES notation for (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane?

The canonical SMILES for (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane is C=C/C1=C\C(=C)/C(C)=N/C(=N\CC)Nc2cccc(c2)CN(C)C/C=C/CCO1.CCC.[H][H].

What is the InChIKey of (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane?

The InChIKey is SPVKTMOUSUNJNZ-HIIMIILSSA-N. The full InChI is InChI=1S/C24H32N4O.C3H8.H2/c1-6-23-16-19(3)20(4)26-24(25-7-2)27-22-13-11-12-21(17-22)18-28(5)14-9-8-10-15-29-23;1-3-2;/h6,8-9,11-13,16-17H,1,3,7,10,14-15,18H2,2,4-5H3,(H,25,27);3H2,1-2H3;1H/b9-8+,23-16+,26-20-;;.

What are the key properties of (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane?

(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane has a molecular weight of 438.66 g/mol, XLogP of 6.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane is sourced from PubChem (CID 171081189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).