5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one

C27H36N2O2S — CID 515413

IUPAC5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one
SMILESCN(C)CCCCC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCCCN(C)C)ccc1S2
InChIInChI=1S/C27H36N2O2S/c1-28(2)15-7-5-9-24(30)20-11-13-26-22(17-20)19-23-18-21(12-14-27(23)32-26)25(31)10-6-8-16-29(3)4/h11-14,17-18H,5-10,15-16,19H2,1-4H3
InChIKeyYNQNHAJUCCRHDH-UHFFFAOYSA-N
MW452.66 g/mol
LogP5.57
Rot. Bonds12

About 5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one

5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one (PubChem CID 515413) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is 5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one.

Molecular Properties

Compound Name5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one
PubChem CID515413
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC Name5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one
SMILESCN(C)CCCCC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCCCN(C)C)ccc1S2
InChIInChI=1S/C27H36N2O2S/c1-28(2)15-7-5-9-24(30)20-11-13-26-22(17-20)19-23-18-21(12-14-27(23)32-26)25(31)10-6-8-16-29(3)4/h11-14,17-18H,5-10,15-16,19H2,1-4H3
InChIKeyYNQNHAJUCCRHDH-UHFFFAOYSA-N
XLogP5.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one?
The IUPAC name of 5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one (CID 515413) is 5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one.
What is the SMILES notation for 5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one?
The canonical SMILES for 5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one is CN(C)CCCCC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCCCN(C)C)ccc1S2.
What is the InChIKey of 5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one?
The InChIKey is YNQNHAJUCCRHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-28(2)15-7-5-9-24(30)20-11-13-26-22(17-20)19-23-18-21(12-14-27(23)32-26)25(31)10-6-8-16-29(3)4/h11-14,17-18H,5-10,15-16,19H2,1-4H3.
What are the key properties of 5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one?
5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one has a molecular weight of 452.66 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-thioxanthen-2-yl]pentan-1-one is sourced from PubChem (CID 515413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).