5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C55H44N4O6 — CID 58572014

IUPAC5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1cc(C(=O)N(CCCCCc2c3ccccc3nc3ccccc23)CCCNc2c3ccccc3nc3ccccc23)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C55H44N4O6/c60-35-23-26-43-50(32-35)65-51-33-36(61)24-27-44(51)52(43)40-25-22-34(31-45(40)55(63)64)54(62)59(30-12-28-56-53-41-16-5-9-20-48(41)58-49-21-10-6-17-42(49)53)29-11-1-2-13-37-38-14-3-7-18-46(38)57-47-19-8-4-15-39(37)47/h3-10,14-27,31-33,60H,1-2,11-13,28-30H2,(H,56,58)(H,63,64)
InChIKeyCTMLUFVCBYWYBG-UHFFFAOYSA-N
MW856.98 g/mol
LogP11.73
Rot. Bonds14

About 5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 58572014) has the molecular formula C55H44N4O6 and a molecular weight of 856.98 g/mol. Its IUPAC name is 5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID58572014
Molecular FormulaC55H44N4O6
Molecular Weight856.98 g/mol
Exact Mass856.33
IUPAC Name5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1cc(C(=O)N(CCCCCc2c3ccccc3nc3ccccc23)CCCNc2c3ccccc3nc3ccccc23)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C55H44N4O6/c60-35-23-26-43-50(32-35)65-51-33-36(61)24-27-44(51)52(43)40-25-22-34(31-45(40)55(63)64)54(62)59(30-12-28-56-53-41-16-5-9-20-48(41)58-49-21-10-6-17-42(49)53)29-11-1-2-13-37-38-14-3-7-18-46(38)57-47-19-8-4-15-39(37)47/h3-10,14-27,31-33,60H,1-2,11-13,28-30H2,(H,56,58)(H,63,64)
InChIKeyCTMLUFVCBYWYBG-UHFFFAOYSA-N
XLogP11.73
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.98
LogP ≤ 511.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'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 5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 58572014) is 5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)c1cc(C(=O)N(CCCCCc2c3ccccc3nc3ccccc23)CCCNc2c3ccccc3nc3ccccc23)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is CTMLUFVCBYWYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N4O6/c60-35-23-26-43-50(32-35)65-51-33-36(61)24-27-44(51)52(43)40-25-22-34(31-45(40)55(63)64)54(62)59(30-12-28-56-53-41-16-5-9-20-48(41)58-49-21-10-6-17-42(49)53)29-11-1-2-13-37-38-14-3-7-18-46(38)57-47-19-8-4-15-39(37)47/h3-10,14-27,31-33,60H,1-2,11-13,28-30H2,(H,56,58)(H,63,64).
What are the key properties of 5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 856.98 g/mol, XLogP of 11.73, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(acridin-9-ylamino)propyl-(5-acridin-9-ylpentyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 58572014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).