1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate

C29H35NO7S — CID 20555912

IUPAC1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate
SMILESCC(=O)c1ccc2c(c1)C(=C1CCN(CC3CCC(O)CC3)CC1)c1ccccc1S2.O.O=C(O)C(=O)O
InChIInChI=1S/C27H31NO2S.C2H2O4.H2O/c1-18(29)21-8-11-26-24(16-21)27(23-4-2-3-5-25(23)31-26)20-12-14-28(15-13-20)17-19-6-9-22(30)10-7-19;3-1(4)2(5)6;/h2-5,8,11,16,19,22,30H,6-7,9-10,12-15,17H2,1H3;(H,3,4)(H,5,6);1H2
InChIKeyVRWLSNBEBOHXDJ-UHFFFAOYSA-N
MW541.67 g/mol
LogP4.13
Rot. Bonds3

About 1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate

1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate (PubChem CID 20555912) has the molecular formula C29H35NO7S and a molecular weight of 541.67 g/mol. Its IUPAC name is 1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate.

Molecular Properties

Compound Name1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate
PubChem CID20555912
Molecular FormulaC29H35NO7S
Molecular Weight541.67 g/mol
Exact Mass541.21
IUPAC Name1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate
SMILESCC(=O)c1ccc2c(c1)C(=C1CCN(CC3CCC(O)CC3)CC1)c1ccccc1S2.O.O=C(O)C(=O)O
InChIInChI=1S/C27H31NO2S.C2H2O4.H2O/c1-18(29)21-8-11-26-24(16-21)27(23-4-2-3-5-25(23)31-26)20-12-14-28(15-13-20)17-19-6-9-22(30)10-7-19;3-1(4)2(5)6;/h2-5,8,11,16,19,22,30H,6-7,9-10,12-15,17H2,1H3;(H,3,4)(H,5,6);1H2
InChIKeyVRWLSNBEBOHXDJ-UHFFFAOYSA-N
XLogP4.13
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate?
The IUPAC name of 1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate (CID 20555912) is 1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate.
What is the SMILES notation for 1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate?
The canonical SMILES for 1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate is CC(=O)c1ccc2c(c1)C(=C1CCN(CC3CCC(O)CC3)CC1)c1ccccc1S2.O.O=C(O)C(=O)O.
What is the InChIKey of 1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate?
The InChIKey is VRWLSNBEBOHXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2S.C2H2O4.H2O/c1-18(29)21-8-11-26-24(16-21)27(23-4-2-3-5-25(23)31-26)20-12-14-28(15-13-20)17-19-6-9-22(30)10-7-19;3-1(4)2(5)6;/h2-5,8,11,16,19,22,30H,6-7,9-10,12-15,17H2,1H3;(H,3,4)(H,5,6);1H2.
What are the key properties of 1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate?
1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate has a molecular weight of 541.67 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[1-[(4-hydroxycyclohexyl)methyl]piperidin-4-ylidene]thioxanthen-2-yl]ethanone;oxalic acid;hydrate is sourced from PubChem (CID 20555912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).