carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium

C12H17N2O6+ — CID 175554249

IUPACcarboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium
SMILESO=C(O)C[N+](CCO)(CCO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O6/c15-7-5-14(6-8-16,9-12(17)18)11-3-1-10(2-4-11)13(19)20/h1-4,15-16H,5-9H2/p+1
InChIKeyPVZBZIABVNEPTB-UHFFFAOYSA-O
MW285.28 g/mol
LogP-0.03
Rot. Bonds8

About carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium

carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium (PubChem CID 175554249) has the molecular formula C12H17N2O6+ and a molecular weight of 285.28 g/mol. Its IUPAC name is carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium
PubChem CID175554249
Molecular FormulaC12H17N2O6+
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Namecarboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium
SMILESO=C(O)C[N+](CCO)(CCO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O6/c15-7-5-14(6-8-16,9-12(17)18)11-3-1-10(2-4-11)13(19)20/h1-4,15-16H,5-9H2/p+1
InChIKeyPVZBZIABVNEPTB-UHFFFAOYSA-O
XLogP-0.03
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium?
The IUPAC name of carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium (CID 175554249) is carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium.
What is the SMILES notation for carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium?
The canonical SMILES for carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium is O=C(O)C[N+](CCO)(CCO)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium?
The InChIKey is PVZBZIABVNEPTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O6/c15-7-5-14(6-8-16,9-12(17)18)11-3-1-10(2-4-11)13(19)20/h1-4,15-16H,5-9H2/p+1.
What are the key properties of carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium?
carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium has a molecular weight of 285.28 g/mol, XLogP of -0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-bis(2-hydroxyethyl)-(4-nitrophenyl)azanium is sourced from PubChem (CID 175554249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).