2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine

C26H46N2 — CID 123146417

IUPAC2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine
SMILES[H]/N=C(\C(C)CC(=C(C)C)C(C)C(C)C)N1CCC(C(C)=CCC(C)C=C)CC1
InChIInChI=1S/C26H46N2/c1-10-20(6)11-12-21(7)24-13-15-28(16-14-24)26(27)22(8)17-25(19(4)5)23(9)18(2)3/h10,12,18,20,22-24,27H,1,11,13-17H2,2-9H3/b21-12?,27-26+
InChIKeyACERRCWNGSDRID-XWQFKPTBSA-N
MW386.67 g/mol
LogP7.49
Rot. Bonds9

About 2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine

2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine (PubChem CID 123146417) has the molecular formula C26H46N2 and a molecular weight of 386.67 g/mol. Its IUPAC name is 2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine.

Molecular Properties

Compound Name2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine
PubChem CID123146417
Molecular FormulaC26H46N2
Molecular Weight386.67 g/mol
Exact Mass386.37
IUPAC Name2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine
SMILES[H]/N=C(\C(C)CC(=C(C)C)C(C)C(C)C)N1CCC(C(C)=CCC(C)C=C)CC1
InChIInChI=1S/C26H46N2/c1-10-20(6)11-12-21(7)24-13-15-28(16-14-24)26(27)22(8)17-25(19(4)5)23(9)18(2)3/h10,12,18,20,22-24,27H,1,11,13-17H2,2-9H3/b21-12?,27-26+
InChIKeyACERRCWNGSDRID-XWQFKPTBSA-N
XLogP7.49
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.67
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine?
The IUPAC name of 2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine (CID 123146417) is 2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine.
What is the SMILES notation for 2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine?
The canonical SMILES for 2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine is [H]/N=C(\C(C)CC(=C(C)C)C(C)C(C)C)N1CCC(C(C)=CCC(C)C=C)CC1.
What is the InChIKey of 2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine?
The InChIKey is ACERRCWNGSDRID-XWQFKPTBSA-N. The full InChI is InChI=1S/C26H46N2/c1-10-20(6)11-12-21(7)24-13-15-28(16-14-24)26(27)22(8)17-25(19(4)5)23(9)18(2)3/h10,12,18,20,22-24,27H,1,11,13-17H2,2-9H3/b21-12?,27-26+.
What are the key properties of 2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine?
2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine has a molecular weight of 386.67 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-1-[4-(5-methylhepta-2,6-dien-2-yl)piperidin-1-yl]-4-propan-2-ylideneheptan-1-imine is sourced from PubChem (CID 123146417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).