4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate

C34H30N4O10 — CID 118456267

IUPAC4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate
SMILESO=C(O)CCC[n+]1c2ccccc2c(-c2c3ccccc3[n+](CCCC(=O)O)c3ccccc23)c2ccccc21.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C34H28N2O4.2NO3/c37-31(38)19-9-21-35-27-15-5-1-11-23(27)33(24-12-2-6-16-28(24)35)34-25-13-3-7-17-29(25)36(22-10-20-32(39)40)30-18-8-4-14-26(30)34;2*2-1(3)4/h1-8,11-18H,9-10,19-22H2;;/q;2*-1/p+2
InChIKeyWUALELJKUAQTKP-UHFFFAOYSA-P
MW654.63 g/mol
LogP5.79
Rot. Bonds9

About 4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate

4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate (PubChem CID 118456267) has the molecular formula C34H30N4O10 and a molecular weight of 654.63 g/mol. Its IUPAC name is 4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate.

Molecular Properties

Compound Name4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate
PubChem CID118456267
Molecular FormulaC34H30N4O10
Molecular Weight654.63 g/mol
Exact Mass654.20
IUPAC Name4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate
SMILESO=C(O)CCC[n+]1c2ccccc2c(-c2c3ccccc3[n+](CCCC(=O)O)c3ccccc23)c2ccccc21.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C34H28N2O4.2NO3/c37-31(38)19-9-21-35-27-15-5-1-11-23(27)33(24-12-2-6-16-28(24)35)34-25-13-3-7-17-29(25)36(22-10-20-32(39)40)30-18-8-4-14-26(30)34;2*2-1(3)4/h1-8,11-18H,9-10,19-22H2;;/q;2*-1/p+2
InChIKeyWUALELJKUAQTKP-UHFFFAOYSA-P
XLogP5.79
TPSA214.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.63
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate?
The IUPAC name of 4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate (CID 118456267) is 4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate.
What is the SMILES notation for 4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate?
The canonical SMILES for 4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate is O=C(O)CCC[n+]1c2ccccc2c(-c2c3ccccc3[n+](CCCC(=O)O)c3ccccc23)c2ccccc21.O=[N+]([O-])[O-].O=[N+]([O-])[O-].
What is the InChIKey of 4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate?
The InChIKey is WUALELJKUAQTKP-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H28N2O4.2NO3/c37-31(38)19-9-21-35-27-15-5-1-11-23(27)33(24-12-2-6-16-28(24)35)34-25-13-3-7-17-29(25)36(22-10-20-32(39)40)30-18-8-4-14-26(30)34;2*2-1(3)4/h1-8,11-18H,9-10,19-22H2;;/q;2*-1/p+2.
What are the key properties of 4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate?
4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate has a molecular weight of 654.63 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[10-(3-carboxypropyl)acridin-10-ium-9-yl]acridin-10-ium-10-yl]butanoic acid dinitrate is sourced from PubChem (CID 118456267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).