CID 145426201

C16H31N2O7P — CID 145426201

IUPAC—
SMILESC=C(C)C(=O)[O-].C[NH+](C)CCO.C[NH+](C)CCO.O=C([O-])C1=C=[P+]([O-])C1
InChIInChI=1S/2C4H11NO.C4H3O3P.C4H6O2/c2*1-5(2)3-4-6;5-4(6)3-1-8(7)2-3;1-3(2)4(5)6/h2*6H,3-4H2,1-2H3;1H2,(H,5,6);1H2,2H3,(H,5,6)
InChIKeyBEOUKQVUHWFYQP-UHFFFAOYSA-N
MW394.41 g/mol
LogP-6.61
Rot. Bonds6

About CID 145426201

CID 145426201 (PubChem CID 145426201) has the molecular formula C16H31N2O7P and a molecular weight of 394.41 g/mol.

Molecular Properties

Compound NameCID 145426201
PubChem CID145426201
Molecular FormulaC16H31N2O7P
Molecular Weight394.41 g/mol
Exact Mass394.19
IUPAC Name—
SMILESC=C(C)C(=O)[O-].C[NH+](C)CCO.C[NH+](C)CCO.O=C([O-])C1=C=[P+]([O-])C1
InChIInChI=1S/2C4H11NO.C4H3O3P.C4H6O2/c2*1-5(2)3-4-6;5-4(6)3-1-8(7)2-3;1-3(2)4(5)6/h2*6H,3-4H2,1-2H3;1H2,(H,5,6);1H2,2H3,(H,5,6)
InChIKeyBEOUKQVUHWFYQP-UHFFFAOYSA-N
XLogP-6.61
TPSA152.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 5-6.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl(dimethyl)azanium acetate
CID 22140086
hydrogen carbonate;2-hydroxyethyl(dimethyl)azanium
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2-methylprop-2-enoate
CID 19005746
tris(cyclododecane);bis(2-methylprop-2-enoate)
CID 22328247
bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate
CID 163639194
bis(2-methylprop-2-enoate);samarium
CID 175299700
hexakis(2-methylprop-2-enoate);molybdenum
CID 173015670
gadolinium(3+);tris(2-methylprop-2-enoate)
CID 162156326
2-hydroxyethyl(dimethyl)azanium formate
CID 87203804
calcium;2-methylprop-2-enoate;chloride
CID 174912380
sodium;ethene;2-methylprop-2-enoate
CID 23688925
chromium(3+);2-methylprop-2-enoate;chloride
CID 19738661

Frequently Asked Questions

What is the IUPAC name of CID 145426201?
The IUPAC name of CID 145426201 (CID 145426201) is not available.
What is the SMILES notation for CID 145426201?
The canonical SMILES for CID 145426201 is C=C(C)C(=O)[O-].C[NH+](C)CCO.C[NH+](C)CCO.O=C([O-])C1=C=[P+]([O-])C1.
What is the InChIKey of CID 145426201?
The InChIKey is BEOUKQVUHWFYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11NO.C4H3O3P.C4H6O2/c2*1-5(2)3-4-6;5-4(6)3-1-8(7)2-3;1-3(2)4(5)6/h2*6H,3-4H2,1-2H3;1H2,(H,5,6);1H2,2H3,(H,5,6).
What are the key properties of CID 145426201?
CID 145426201 has a molecular weight of 394.41 g/mol, XLogP of -6.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145426201 is sourced from PubChem (CID 145426201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).