2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium

C18H26N2O6P+ — CID 87536320

IUPAC2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium
SMILESCC(C)[N+](OCCC#N)(POCc1cc(C(=O)O)cc(C(=O)O)c1)C(C)C
InChIInChI=1S/C18H25N2O6P/c1-12(2)20(13(3)4,25-7-5-6-19)27-26-11-14-8-15(17(21)22)10-16(9-14)18(23)24/h8-10,12-13,27H,5,7,11H2,1-4H3,(H-,21,22,23,24)/p+1
InChIKeyCXJYCWOIJYAKFM-UHFFFAOYSA-O
MW397.39 g/mol
LogP3.59
Rot. Bonds11

About 2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium

2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium (PubChem CID 87536320) has the molecular formula C18H26N2O6P+ and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium.

Molecular Properties

Compound Name2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium
PubChem CID87536320
Molecular FormulaC18H26N2O6P+
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Name2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium
SMILESCC(C)[N+](OCCC#N)(POCc1cc(C(=O)O)cc(C(=O)O)c1)C(C)C
InChIInChI=1S/C18H25N2O6P/c1-12(2)20(13(3)4,25-7-5-6-19)27-26-11-14-8-15(17(21)22)10-16(9-14)18(23)24/h8-10,12-13,27H,5,7,11H2,1-4H3,(H-,21,22,23,24)/p+1
InChIKeyCXJYCWOIJYAKFM-UHFFFAOYSA-O
XLogP3.59
TPSA116.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-[[2-Cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid
CID 18439237
Diethyl 5-[[[[bis(1-methylethyl)amino](2-cyanoethoxy)phosphino]oxy]methyl]-1,3-benzenedicarboxylate
CID 21904440
5-[3-Cyano-1-[di(propan-2-yl)amino]phosphanyloxypropyl]benzene-1,3-dicarboxylic acid
CID 21904442
4-[3-Cyano-1-[di(propan-2-yl)amino]phosphanyloxypropyl]benzoic acid
CID 21904451
Bis(diethylamino) benzene-1,3-dicarboxylate
CID 57250754
5-[[2-Cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-ethoxycarbonyl-2-ethylbenzoic acid
CID 69501373
3-Carboxybenzoate;tetraethylazanium
CID 70574123
3-Carboxybenzoate;tetra(propan-2-yl)azanium
CID 70574340
Benzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium
CID 70574342
benzene-1,3,5-tricarboxylic acid;N,N-diethylethanamine
CID 85695237
Aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid
CID 87256095
Aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate
CID 87256096

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium?
The IUPAC name of 2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium (CID 87536320) is 2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium.
What is the SMILES notation for 2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium?
The canonical SMILES for 2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium is CC(C)[N+](OCCC#N)(POCc1cc(C(=O)O)cc(C(=O)O)c1)C(C)C.
What is the InChIKey of 2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium?
The InChIKey is CXJYCWOIJYAKFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N2O6P/c1-12(2)20(13(3)4,25-7-5-6-19)27-26-11-14-8-15(17(21)22)10-16(9-14)18(23)24/h8-10,12-13,27H,5,7,11H2,1-4H3,(H-,21,22,23,24)/p+1.
What are the key properties of 2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium?
2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium has a molecular weight of 397.39 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium is sourced from PubChem (CID 87536320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).