1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine

C28H53N3 — CID 143721935

IUPAC1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine
SMILESC/C=C\C=C/C(C)=C(CN1CCCCC1)/N=C(\C)CC.CCC1CCCC(C)C1.CN
InChIInChI=1S/C18H30N2.C9H18.CH5N/c1-5-7-9-12-16(3)18(19-17(4)6-2)15-20-13-10-8-11-14-20;1-3-9-6-4-5-8(2)7-9;1-2/h5,7,9,12H,6,8,10-11,13-15H2,1-4H3;8-9H,3-7H2,1-2H3;2H2,1H3/b7-5-,12-9-,18-16+,19-17+;;
InChIKeyGQHKMJRMEIGNML-GHXLJRDWSA-N
MW431.75 g/mol
LogP7.55
Rot. Bonds7

About 1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine

1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine (PubChem CID 143721935) has the molecular formula C28H53N3 and a molecular weight of 431.75 g/mol. Its IUPAC name is 1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine.

Molecular Properties

Compound Name1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine
PubChem CID143721935
Molecular FormulaC28H53N3
Molecular Weight431.75 g/mol
Exact Mass431.42
IUPAC Name1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine
SMILESC/C=C\C=C/C(C)=C(CN1CCCCC1)/N=C(\C)CC.CCC1CCCC(C)C1.CN
InChIInChI=1S/C18H30N2.C9H18.CH5N/c1-5-7-9-12-16(3)18(19-17(4)6-2)15-20-13-10-8-11-14-20;1-3-9-6-4-5-8(2)7-9;1-2/h5,7,9,12H,6,8,10-11,13-15H2,1-4H3;8-9H,3-7H2,1-2H3;2H2,1H3/b7-5-,12-9-,18-16+,19-17+;;
InChIKeyGQHKMJRMEIGNML-GHXLJRDWSA-N
XLogP7.55
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.75
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine?
The IUPAC name of 1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine (CID 143721935) is 1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine.
What is the SMILES notation for 1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine?
The canonical SMILES for 1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine is C/C=C\C=C/C(C)=C(CN1CCCCC1)/N=C(\C)CC.CCC1CCCC(C)C1.CN.
What is the InChIKey of 1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine?
The InChIKey is GQHKMJRMEIGNML-GHXLJRDWSA-N. The full InChI is InChI=1S/C18H30N2.C9H18.CH5N/c1-5-7-9-12-16(3)18(19-17(4)6-2)15-20-13-10-8-11-14-20;1-3-9-6-4-5-8(2)7-9;1-2/h5,7,9,12H,6,8,10-11,13-15H2,1-4H3;8-9H,3-7H2,1-2H3;2H2,1H3/b7-5-,12-9-,18-16+,19-17+;;.
What are the key properties of 1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine?
1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine has a molecular weight of 431.75 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylcyclohexane;methanamine;N-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]butan-2-imine is sourced from PubChem (CID 143721935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).