9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid

C40H50N6O6 — CID 166520921

IUPAC9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid
SMILESCN(C)CCCNCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCCNCCCN(C)C)c1c25)c43
InChIInChI=1S/C40H50N6O6/c1-45(2)23-7-19-41-17-5-21-43-37(47)29-13-9-25-27-11-15-31(39(49)50)36-32(40(51)52)16-12-28(34(27)36)26-10-14-30(35(29)33(25)26)38(48)44-22-6-18-42-20-8-24-46(3)4/h9-16,41-42H,5-8,17-24H2,1-4H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)
InChIKeyRZKMFGDCCOOJNW-UHFFFAOYSA-N
MW710.88 g/mol
LogP4.46
Rot. Bonds20

About 9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid

9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid (PubChem CID 166520921) has the molecular formula C40H50N6O6 and a molecular weight of 710.88 g/mol. Its IUPAC name is 9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid
PubChem CID166520921
Molecular FormulaC40H50N6O6
Molecular Weight710.88 g/mol
Exact Mass710.38
IUPAC Name9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid
SMILESCN(C)CCCNCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCCNCCCN(C)C)c1c25)c43
InChIInChI=1S/C40H50N6O6/c1-45(2)23-7-19-41-17-5-21-43-37(47)29-13-9-25-27-11-15-31(39(49)50)36-32(40(51)52)16-12-28(34(27)36)26-10-14-30(35(29)33(25)26)38(48)44-22-6-18-42-20-8-24-46(3)4/h9-16,41-42H,5-8,17-24H2,1-4H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)
InChIKeyRZKMFGDCCOOJNW-UHFFFAOYSA-N
XLogP4.46
TPSA163.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 54.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid?
The IUPAC name of 9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid (CID 166520921) is 9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid?
The canonical SMILES for 9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid is CN(C)CCCNCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCCNCCCN(C)C)c1c25)c43.
What is the InChIKey of 9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid?
The InChIKey is RZKMFGDCCOOJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O6/c1-45(2)23-7-19-41-17-5-21-43-37(47)29-13-9-25-27-11-15-31(39(49)50)36-32(40(51)52)16-12-28(34(27)36)26-10-14-30(35(29)33(25)26)38(48)44-22-6-18-42-20-8-24-46(3)4/h9-16,41-42H,5-8,17-24H2,1-4H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52).
What are the key properties of 9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid?
9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid has a molecular weight of 710.88 g/mol, XLogP of 4.46, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[3-[3-(dimethylamino)propylamino]propylcarbamoyl]perylene-3,4-dicarboxylic acid is sourced from PubChem (CID 166520921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).