4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate

C42H30N4O10 — CID 87837638

IUPAC4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate
SMILESO=C(O)c1ccc(C[n+]2c3ccccc3c(-c3c4ccccc4[n+](Cc4ccc(C(=O)O)cc4)c4ccccc34)c3ccccc32)cc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C42H28N2O4.2NO3/c45-41(46)29-21-17-27(18-22-29)25-43-35-13-5-1-9-31(35)39(32-10-2-6-14-36(32)43)40-33-11-3-7-15-37(33)44(38-16-8-4-12-34(38)40)26-28-19-23-30(24-20-28)42(47)48;2*2-1(3)4/h1-24H,25-26H2;;/q;2*-1/p+2
InChIKeyOSCXBZJXPRNPAS-UHFFFAOYSA-P
MW750.72 g/mol
LogP7.56
Rot. Bonds7

About 4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate

4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate (PubChem CID 87837638) has the molecular formula C42H30N4O10 and a molecular weight of 750.72 g/mol. Its IUPAC name is 4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate.

Molecular Properties

Compound Name4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate
PubChem CID87837638
Molecular FormulaC42H30N4O10
Molecular Weight750.72 g/mol
Exact Mass750.20
IUPAC Name4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate
SMILESO=C(O)c1ccc(C[n+]2c3ccccc3c(-c3c4ccccc4[n+](Cc4ccc(C(=O)O)cc4)c4ccccc34)c3ccccc32)cc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C42H28N2O4.2NO3/c45-41(46)29-21-17-27(18-22-29)25-43-35-13-5-1-9-31(35)39(32-10-2-6-14-36(32)43)40-33-11-3-7-15-37(33)44(38-16-8-4-12-34(38)40)26-28-19-23-30(24-20-28)42(47)48;2*2-1(3)4/h1-24H,25-26H2;;/q;2*-1/p+2
InChIKeyOSCXBZJXPRNPAS-UHFFFAOYSA-P
XLogP7.56
TPSA214.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.72
LogP ≤ 57.56
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'}

Analyze 4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate with MolForge

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Related Compounds

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4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride
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4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid
CID 6416289
4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid bromide
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4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
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1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
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Frequently Asked Questions

What is the IUPAC name of 4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate?
The IUPAC name of 4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate (CID 87837638) is 4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate.
What is the SMILES notation for 4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate?
The canonical SMILES for 4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate is O=C(O)c1ccc(C[n+]2c3ccccc3c(-c3c4ccccc4[n+](Cc4ccc(C(=O)O)cc4)c4ccccc34)c3ccccc32)cc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].
What is the InChIKey of 4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate?
The InChIKey is OSCXBZJXPRNPAS-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H28N2O4.2NO3/c45-41(46)29-21-17-27(18-22-29)25-43-35-13-5-1-9-31(35)39(32-10-2-6-14-36(32)43)40-33-11-3-7-15-37(33)44(38-16-8-4-12-34(38)40)26-28-19-23-30(24-20-28)42(47)48;2*2-1(3)4/h1-24H,25-26H2;;/q;2*-1/p+2.
What are the key properties of 4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate?
4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate has a molecular weight of 750.72 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[10-[(4-carboxyphenyl)methyl]acridin-10-ium-9-yl]acridin-10-ium-10-yl]methyl]benzoic acid dinitrate is sourced from PubChem (CID 87837638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).