bis(amino prop-2-enoate);hexyl dihydrogen phosphate

C12H25N2O8P — CID 172853475

IUPACbis(amino prop-2-enoate);hexyl dihydrogen phosphate
SMILESC=CC(=O)ON.C=CC(=O)ON.CCCCCCOP(=O)(O)O
InChIInChI=1S/C6H15O4P.2C3H5NO2/c1-2-3-4-5-6-10-11(7,8)9;2*1-2-3(5)6-4/h2-6H2,1H3,(H2,7,8,9);2*2H,1,4H2
InChIKeyYJOWCIHYIRXUNS-UHFFFAOYSA-N
MW356.31 g/mol
LogP0.85
Rot. Bonds8

About bis(amino prop-2-enoate);hexyl dihydrogen phosphate

bis(amino prop-2-enoate);hexyl dihydrogen phosphate (PubChem CID 172853475) has the molecular formula C12H25N2O8P and a molecular weight of 356.31 g/mol. Its IUPAC name is bis(amino prop-2-enoate);hexyl dihydrogen phosphate.

Molecular Properties

Compound Namebis(amino prop-2-enoate);hexyl dihydrogen phosphate
PubChem CID172853475
Molecular FormulaC12H25N2O8P
Molecular Weight356.31 g/mol
Exact Mass356.13
IUPAC Namebis(amino prop-2-enoate);hexyl dihydrogen phosphate
SMILESC=CC(=O)ON.C=CC(=O)ON.CCCCCCOP(=O)(O)O
InChIInChI=1S/C6H15O4P.2C3H5NO2/c1-2-3-4-5-6-10-11(7,8)9;2*1-2-3(5)6-4/h2-6H2,1H3,(H2,7,8,9);2*2H,1,4H2
InChIKeyYJOWCIHYIRXUNS-UHFFFAOYSA-N
XLogP0.85
TPSA171.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
iron;octadecyl dihydrogen phosphate
CID 175059517
hexyl dihydrogen phosphate;neodymium
CID 174801976
dodecyl dihydrogen phosphate;indigane
CID 173026750
CID 170842594
CID 170842594
azane;octadecyl dihydrogen phosphate
CID 87905459
CID 170843971
CID 170843971
alumane;tridecyl dihydrogen phosphate
CID 173322009
ethanol;hexadecyl dihydrogen phosphate
CID 174523308

Frequently Asked Questions

What is the IUPAC name of bis(amino prop-2-enoate);hexyl dihydrogen phosphate?
The IUPAC name of bis(amino prop-2-enoate);hexyl dihydrogen phosphate (CID 172853475) is bis(amino prop-2-enoate);hexyl dihydrogen phosphate.
What is the SMILES notation for bis(amino prop-2-enoate);hexyl dihydrogen phosphate?
The canonical SMILES for bis(amino prop-2-enoate);hexyl dihydrogen phosphate is C=CC(=O)ON.C=CC(=O)ON.CCCCCCOP(=O)(O)O.
What is the InChIKey of bis(amino prop-2-enoate);hexyl dihydrogen phosphate?
The InChIKey is YJOWCIHYIRXUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O4P.2C3H5NO2/c1-2-3-4-5-6-10-11(7,8)9;2*1-2-3(5)6-4/h2-6H2,1H3,(H2,7,8,9);2*2H,1,4H2.
What are the key properties of bis(amino prop-2-enoate);hexyl dihydrogen phosphate?
bis(amino prop-2-enoate);hexyl dihydrogen phosphate has a molecular weight of 356.31 g/mol, XLogP of 0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(amino prop-2-enoate);hexyl dihydrogen phosphate is sourced from PubChem (CID 172853475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).