1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane

C23H42N2OS — CID 156877769

IUPAC1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane
SMILESC=C/C(=C\C=C(/C)C(C)C)S(=O)N1CCC(N2CCCC2)CC1.CC(C)C
InChIInChI=1S/C19H32N2OS.C4H10/c1-5-19(9-8-17(4)16(2)3)23(22)21-14-10-18(11-15-21)20-12-6-7-13-20;1-4(2)3/h5,8-9,16,18H,1,6-7,10-15H2,2-4H3;4H,1-3H3/b17-8+,19-9+;
InChIKeyRSUJYBCVRHZEIA-XZDFCNRYSA-N
MW394.67 g/mol
LogP5.54
Rot. Bonds6

About 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane

1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane (PubChem CID 156877769) has the molecular formula C23H42N2OS and a molecular weight of 394.67 g/mol. Its IUPAC name is 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane.

Molecular Properties

Compound Name1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane
PubChem CID156877769
Molecular FormulaC23H42N2OS
Molecular Weight394.67 g/mol
Exact Mass394.30
IUPAC Name1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane
SMILESC=C/C(=C\C=C(/C)C(C)C)S(=O)N1CCC(N2CCCC2)CC1.CC(C)C
InChIInChI=1S/C19H32N2OS.C4H10/c1-5-19(9-8-17(4)16(2)3)23(22)21-14-10-18(11-15-21)20-12-6-7-13-20;1-4(2)3/h5,8-9,16,18H,1,6-7,10-15H2,2-4H3;4H,1-3H3/b17-8+,19-9+;
InChIKeyRSUJYBCVRHZEIA-XZDFCNRYSA-N
XLogP5.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane?
The IUPAC name of 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane (CID 156877769) is 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane.
What is the SMILES notation for 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane?
The canonical SMILES for 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane is C=C/C(=C\C=C(/C)C(C)C)S(=O)N1CCC(N2CCCC2)CC1.CC(C)C.
What is the InChIKey of 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane?
The InChIKey is RSUJYBCVRHZEIA-XZDFCNRYSA-N. The full InChI is InChI=1S/C19H32N2OS.C4H10/c1-5-19(9-8-17(4)16(2)3)23(22)21-14-10-18(11-15-21)20-12-6-7-13-20;1-4(2)3/h5,8-9,16,18H,1,6-7,10-15H2,2-4H3;4H,1-3H3/b17-8+,19-9+;.
What are the key properties of 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane?
1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane has a molecular weight of 394.67 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine;2-methylpropane is sourced from PubChem (CID 156877769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).