N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide

C30H36N4O6 — CID 91745988

IUPACN-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide
SMILESCCCC(=O)Nc1ccc(NC(=O)CCC)c2c1C(=O)c1c(NC(=O)CCC)ccc(NC(=O)CCC)c1C2=O
InChIInChI=1S/C30H36N4O6/c1-5-9-21(35)31-17-13-14-18(32-22(36)10-6-2)26-25(17)29(39)27-19(33-23(37)11-7-3)15-16-20(28(27)30(26)40)34-24(38)12-8-4/h13-16H,5-12H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)
InChIKeyLTLPFPOPSRJHAZ-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.42
Rot. Bonds12

About N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide

N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide (PubChem CID 91745988) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide.

Molecular Properties

Compound NameN-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide
PubChem CID91745988
Molecular FormulaC30H36N4O6
Molecular Weight548.64 g/mol
Exact Mass548.26
IUPAC NameN-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide
SMILESCCCC(=O)Nc1ccc(NC(=O)CCC)c2c1C(=O)c1c(NC(=O)CCC)ccc(NC(=O)CCC)c1C2=O
InChIInChI=1S/C30H36N4O6/c1-5-9-21(35)31-17-13-14-18(32-22(36)10-6-2)26-25(17)29(39)27-19(33-23(37)11-7-3)15-16-20(28(27)30(26)40)34-24(38)12-8-4/h13-16H,5-12H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)
InChIKeyLTLPFPOPSRJHAZ-UHFFFAOYSA-N
XLogP5.42
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

ethane;N-(2-hydroxyphenyl)butanamide
CID 142538893
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
4-(2-butanoylhydrazinyl)-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 5199281
N-(2-ethyl-4-hydroxyphenyl)butanamide
CID 143294453
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
5-bromo-2-(butanoylamino)benzamide
CID 12989236
N-(2-chloro-4-hydroxyphenyl)butanamide
CID 64789093
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
N-(2-bromophenyl)butanamide
CID 732405
N-(2-fluorophenyl)butanamide
CID 849021
N-(4-methyl-2-propoxyphenyl)butanamide
CID 61061572
N-[4-bromo-2-(trifluoromethyl)phenyl]butanamide
CID 64590919

Frequently Asked Questions

What is the IUPAC name of N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide?
The IUPAC name of N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide (CID 91745988) is N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide.
What is the SMILES notation for N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide?
The canonical SMILES for N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide is CCCC(=O)Nc1ccc(NC(=O)CCC)c2c1C(=O)c1c(NC(=O)CCC)ccc(NC(=O)CCC)c1C2=O.
What is the InChIKey of N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide?
The InChIKey is LTLPFPOPSRJHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-5-9-21(35)31-17-13-14-18(32-22(36)10-6-2)26-25(17)29(39)27-19(33-23(37)11-7-3)15-16-20(28(27)30(26)40)34-24(38)12-8-4/h13-16H,5-12H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38).
What are the key properties of N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide?
N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide has a molecular weight of 548.64 g/mol, XLogP of 5.42, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5,8-tris(butanoylamino)-9,10-dioxoanthracen-1-yl]butanamide is sourced from PubChem (CID 91745988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).