ethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine

C29H48N2O2S — CID 142052503

IUPACethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine
SMILESC=C/C=C(\C=C)Sc1ccc(C(OC)(OC)C2CCN(C3CCNCC3)CC2)cc1.CC.CC
InChIInChI=1S/C25H36N2O2S.2C2H6/c1-5-7-23(6-2)30-24-10-8-20(9-11-24)25(28-3,29-4)21-14-18-27(19-15-21)22-12-16-26-17-13-22;2*1-2/h5-11,21-22,26H,1-2,12-19H2,3-4H3;2*1-2H3/b23-7+;;
InChIKeySLRYFENTRWBXNO-LPBKCLQWSA-N
MW488.78 g/mol
LogP7.00
Rot. Bonds9

About ethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine

ethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine (PubChem CID 142052503) has the molecular formula C29H48N2O2S and a molecular weight of 488.78 g/mol. Its IUPAC name is ethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine.

Molecular Properties

Compound Nameethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine
PubChem CID142052503
Molecular FormulaC29H48N2O2S
Molecular Weight488.78 g/mol
Exact Mass488.34
IUPAC Nameethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine
SMILESC=C/C=C(\C=C)Sc1ccc(C(OC)(OC)C2CCN(C3CCNCC3)CC2)cc1.CC.CC
InChIInChI=1S/C25H36N2O2S.2C2H6/c1-5-7-23(6-2)30-24-10-8-20(9-11-24)25(28-3,29-4)21-14-18-27(19-15-21)22-12-16-26-17-13-22;2*1-2/h5-11,21-22,26H,1-2,12-19H2,3-4H3;2*1-2H3/b23-7+;;
InChIKeySLRYFENTRWBXNO-LPBKCLQWSA-N
XLogP7.00
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.78
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine?
The IUPAC name of ethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine (CID 142052503) is ethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine.
What is the SMILES notation for ethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine?
The canonical SMILES for ethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine is C=C/C=C(\C=C)Sc1ccc(C(OC)(OC)C2CCN(C3CCNCC3)CC2)cc1.CC.CC.
What is the InChIKey of ethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine?
The InChIKey is SLRYFENTRWBXNO-LPBKCLQWSA-N. The full InChI is InChI=1S/C25H36N2O2S.2C2H6/c1-5-7-23(6-2)30-24-10-8-20(9-11-24)25(28-3,29-4)21-14-18-27(19-15-21)22-12-16-26-17-13-22;2*1-2/h5-11,21-22,26H,1-2,12-19H2,3-4H3;2*1-2H3/b23-7+;;.
What are the key properties of ethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine?
ethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine has a molecular weight of 488.78 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylphenyl]-dimethoxymethyl]-1-piperidin-4-ylpiperidine is sourced from PubChem (CID 142052503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).