4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium)

C53H76N3O4+ — CID 158629333

IUPAC4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium)
SMILESCCC[NH+](CCC)CCC.CCC[NH+](CCC)CCC.Cc1ccc2c3ccc(C(=O)CC4CCCC4)c4c(C(=O)[O-])ccc(c5ccc(C(=O)NC6CCCC6)c1c52)c43
InChIInChI=1S/C35H33NO4.2C9H21N/c1-19-10-11-22-24-12-15-26(29(37)18-20-6-2-3-7-20)33-28(35(39)40)17-14-25(32(24)33)23-13-16-27(30(19)31(22)23)34(38)36-21-8-4-5-9-21;2*1-4-7-10(8-5-2)9-6-3/h10-17,20-21H,2-9,18H2,1H3,(H,36,38)(H,39,40);2*4-9H2,1-3H3/p+1
InChIKeyHYZLZRWJPDBNLC-UHFFFAOYSA-O
MW819.21 g/mol
LogP9.05
Rot. Bonds18

About 4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium)

4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium) (PubChem CID 158629333) has the molecular formula C53H76N3O4+ and a molecular weight of 819.21 g/mol. Its IUPAC name is 4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium).

Molecular Properties

Compound Name4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium)
PubChem CID158629333
Molecular FormulaC53H76N3O4+
Molecular Weight819.21 g/mol
Exact Mass818.58
IUPAC Name4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium)
SMILESCCC[NH+](CCC)CCC.CCC[NH+](CCC)CCC.Cc1ccc2c3ccc(C(=O)CC4CCCC4)c4c(C(=O)[O-])ccc(c5ccc(C(=O)NC6CCCC6)c1c52)c43
InChIInChI=1S/C35H33NO4.2C9H21N/c1-19-10-11-22-24-12-15-26(29(37)18-20-6-2-3-7-20)33-28(35(39)40)17-14-25(32(24)33)23-13-16-27(30(19)31(22)23)34(38)36-21-8-4-5-9-21;2*1-4-7-10(8-5-2)9-6-3/h10-17,20-21H,2-9,18H2,1H3,(H,36,38)(H,39,40);2*4-9H2,1-3H3/p+1
InChIKeyHYZLZRWJPDBNLC-UHFFFAOYSA-O
XLogP9.05
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.21
LogP ≤ 59.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate
CID 58526820
4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid
CID 58526845
5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate
CID 58526816
8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid
CID 58526808
diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate
CID 123642108
N-cyclobutyl-2-hydroxy-3-methylbenzamide
CID 62416564
N-cyclododecyl-2,4-dimethylbenzamide
CID 19656258
N-cyclohexylpyrene-1-carboxamide
CID 15111774
2,3-dihydroxy-N-(4-propylcyclohexyl)benzamide
CID 114344117
N-cyclohexyl-2,5-dimethylbenzamide
CID 925443
4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid
CID 58526812
4-[2-(cyclohexylamino)-2-oxoethyl]-8-(cyclohexylcarbamoyl)naphthalene-1,5-dicarboxylic acid
CID 123214250

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium)?
The IUPAC name of 4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium) (CID 158629333) is 4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium).
What is the SMILES notation for 4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium)?
The canonical SMILES for 4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium) is CCC[NH+](CCC)CCC.CCC[NH+](CCC)CCC.Cc1ccc2c3ccc(C(=O)CC4CCCC4)c4c(C(=O)[O-])ccc(c5ccc(C(=O)NC6CCCC6)c1c52)c43.
What is the InChIKey of 4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium)?
The InChIKey is HYZLZRWJPDBNLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H33NO4.2C9H21N/c1-19-10-11-22-24-12-15-26(29(37)18-20-6-2-3-7-20)33-28(35(39)40)17-14-25(32(24)33)23-13-16-27(30(19)31(22)23)34(38)36-21-8-4-5-9-21;2*1-4-7-10(8-5-2)9-6-3/h10-17,20-21H,2-9,18H2,1H3,(H,36,38)(H,39,40);2*4-9H2,1-3H3/p+1.
What are the key properties of 4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium)?
4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium) has a molecular weight of 819.21 g/mol, XLogP of 9.05, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium) is sourced from PubChem (CID 158629333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).