7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide

C35H31Br2N5O2 — CID 23299907

IUPAC7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
SMILESCCC(NC(=O)c1cccc2cc3cc(Br)ccc3nc12)N(C)C(CC)NC(=O)c1cccc2cc3cc(Br)ccc3nc12
InChIInChI=1S/C35H31Br2N5O2/c1-4-30(40-34(43)26-10-6-8-20-16-22-18-24(36)12-14-28(22)38-32(20)26)42(3)31(5-2)41-35(44)27-11-7-9-21-17-23-19-25(37)13-15-29(23)39-33(21)27/h6-19,30-31H,4-5H2,1-3H3,(H,40,43)(H,41,44)
InChIKeyKNQQHAOLHMRKJZ-UHFFFAOYSA-N
MW713.47 g/mol
LogP8.18
Rot. Bonds8

About 7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide

7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide (PubChem CID 23299907) has the molecular formula C35H31Br2N5O2 and a molecular weight of 713.47 g/mol. Its IUPAC name is 7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
PubChem CID23299907
Molecular FormulaC35H31Br2N5O2
Molecular Weight713.47 g/mol
Exact Mass711.08
IUPAC Name7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
SMILESCCC(NC(=O)c1cccc2cc3cc(Br)ccc3nc12)N(C)C(CC)NC(=O)c1cccc2cc3cc(Br)ccc3nc12
InChIInChI=1S/C35H31Br2N5O2/c1-4-30(40-34(43)26-10-6-8-20-16-22-18-24(36)12-14-28(22)38-32(20)26)42(3)31(5-2)41-35(44)27-11-7-9-21-17-23-19-25(37)13-15-29(23)39-33(21)27/h6-19,30-31H,4-5H2,1-3H3,(H,40,43)(H,41,44)
InChIKeyKNQQHAOLHMRKJZ-UHFFFAOYSA-N
XLogP8.18
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.47
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The IUPAC name of 7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide (CID 23299907) is 7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide.
What is the SMILES notation for 7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The canonical SMILES for 7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide is CCC(NC(=O)c1cccc2cc3cc(Br)ccc3nc12)N(C)C(CC)NC(=O)c1cccc2cc3cc(Br)ccc3nc12.
What is the InChIKey of 7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The InChIKey is KNQQHAOLHMRKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Br2N5O2/c1-4-30(40-34(43)26-10-6-8-20-16-22-18-24(36)12-14-28(22)38-32(20)26)42(3)31(5-2)41-35(44)27-11-7-9-21-17-23-19-25(37)13-15-29(23)39-33(21)27/h6-19,30-31H,4-5H2,1-3H3,(H,40,43)(H,41,44).
What are the key properties of 7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide has a molecular weight of 713.47 g/mol, XLogP of 8.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[1-[1-[(7-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide is sourced from PubChem (CID 23299907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).