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Ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine

C19H32N2 — CID 155589735

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine
SMILESCC.[H]/N=C/C1=C/C=C(C(C)C)CC(C)\C=C1\N=C\C(C)C
InChIInChI=1S/C17H26N2.C2H6/c1-12(2)11-19-17-9-14(5)8-15(13(3)4)6-7-16(17)10-18;1-2/h6-7,9-14,18H,8H2,1-5H3;1-2H3/b15-6?,16-7-,17-9+,18-10+,19-11+;
InChIKeyVIJJKQVOMYWOBB-JNUQNRJBSA-N
MW288.48 g/mol
LogP5.82
Rot. Bonds4

About Ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine

Ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine (PubChem CID 155589735) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine.

Molecular Properties

Compound NameEthane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine
PubChem CID155589735
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Nameethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine
SMILESCC.[H]/N=C/C1=C/C=C(C(C)C)CC(C)\C=C1\N=C\C(C)C
InChIInChI=1S/C17H26N2.C2H6/c1-12(2)11-19-17-9-14(5)8-15(13(3)4)6-7-16(17)10-18;1-2/h6-7,9-14,18H,8H2,1-5H3;1-2H3/b15-6?,16-7-,17-9+,18-10+,19-11+;
InChIKeyVIJJKQVOMYWOBB-JNUQNRJBSA-N
XLogP5.82
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine?
The IUPAC name of Ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine (CID 155589735) is ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine.
What is the SMILES notation for Ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine?
The canonical SMILES for Ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine is CC.[H]/N=C/C1=C/C=C(C(C)C)CC(C)\C=C1\N=C\C(C)C.
What is the InChIKey of Ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine?
The InChIKey is VIJJKQVOMYWOBB-JNUQNRJBSA-N. The full InChI is InChI=1S/C17H26N2.C2H6/c1-12(2)11-19-17-9-14(5)8-15(13(3)4)6-7-16(17)10-18;1-2/h6-7,9-14,18H,8H2,1-5H3;1-2H3/b15-6?,16-7-,17-9+,18-10+,19-11+;.
What are the key properties of Ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine?
Ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine has a molecular weight of 288.48 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine is sourced from PubChem (CID 155589735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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