1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide

C35H31Cl2N5O2 — CID 10579791

IUPAC1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
SMILESCN(CCCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12)CCCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12
InChIInChI=1S/C35H31Cl2N5O2/c1-42(18-6-16-38-34(43)24-12-14-28(36)26-20-22-8-2-4-10-30(22)40-32(24)26)19-7-17-39-35(44)25-13-15-29(37)27-21-23-9-3-5-11-31(23)41-33(25)27/h2-5,8-15,20-21H,6-7,16-19H2,1H3,(H,38,43)(H,39,44)
InChIKeyBLCYFJOUMZPEQG-UHFFFAOYSA-N
MW624.57 g/mol
LogP7.27
Rot. Bonds10

About 1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide

1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide (PubChem CID 10579791) has the molecular formula C35H31Cl2N5O2 and a molecular weight of 624.57 g/mol. Its IUPAC name is 1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
PubChem CID10579791
Molecular FormulaC35H31Cl2N5O2
Molecular Weight624.57 g/mol
Exact Mass623.19
IUPAC Name1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
SMILESCN(CCCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12)CCCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12
InChIInChI=1S/C35H31Cl2N5O2/c1-42(18-6-16-38-34(43)24-12-14-28(36)26-20-22-8-2-4-10-30(22)40-32(24)26)19-7-17-39-35(44)25-13-15-29(37)27-21-23-9-3-5-11-31(23)41-33(25)27/h2-5,8-15,20-21H,6-7,16-19H2,1H3,(H,38,43)(H,39,44)
InChIKeyBLCYFJOUMZPEQG-UHFFFAOYSA-N
XLogP7.27
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.57
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The IUPAC name of 1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide (CID 10579791) is 1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide.
What is the SMILES notation for 1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The canonical SMILES for 1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide is CN(CCCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12)CCCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12.
What is the InChIKey of 1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The InChIKey is BLCYFJOUMZPEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N5O2/c1-42(18-6-16-38-34(43)24-12-14-28(36)26-20-22-8-2-4-10-30(22)40-32(24)26)19-7-17-39-35(44)25-13-15-29(37)27-21-23-9-3-5-11-31(23)41-33(25)27/h2-5,8-15,20-21H,6-7,16-19H2,1H3,(H,38,43)(H,39,44).
What are the key properties of 1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide has a molecular weight of 624.57 g/mol, XLogP of 7.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide is sourced from PubChem (CID 10579791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).