bis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride

C15H31ClN5O5P+2 — CID 173048578

IUPACbis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.Cl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/2C6H11N2.C3H8NO5P.ClH/c2*1-3-8-5-4-7(2)6-8;5-3(6)1-4-2-10(7,8)9;/h2*4-6H,3H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1H/q2*+1;;
InChIKeyLWFPPJBYQLHVBH-UHFFFAOYSA-N
MW427.87 g/mol
LogP-0.12
Rot. Bonds6

About bis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride

bis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride (PubChem CID 173048578) has the molecular formula C15H31ClN5O5P+2 and a molecular weight of 427.87 g/mol. Its IUPAC name is bis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride.

Molecular Properties

Compound Namebis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride
PubChem CID173048578
Molecular FormulaC15H31ClN5O5P+2
Molecular Weight427.87 g/mol
Exact Mass427.17
IUPAC Namebis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.Cl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/2C6H11N2.C3H8NO5P.ClH/c2*1-3-8-5-4-7(2)6-8;5-3(6)1-4-2-10(7,8)9;/h2*4-6H,3H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1H/q2*+1;;
InChIKeyLWFPPJBYQLHVBH-UHFFFAOYSA-N
XLogP-0.12
TPSA124.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride?
The IUPAC name of bis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride (CID 173048578) is bis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride.
What is the SMILES notation for bis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride?
The canonical SMILES for bis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride is CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.Cl.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of bis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride?
The InChIKey is LWFPPJBYQLHVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11N2.C3H8NO5P.ClH/c2*1-3-8-5-4-7(2)6-8;5-3(6)1-4-2-10(7,8)9;/h2*4-6H,3H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1H/q2*+1;;.
What are the key properties of bis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride?
bis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride has a molecular weight of 427.87 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-3-methylimidazol-3-ium);2-(phosphonomethylamino)acetic acid;hydrochloride is sourced from PubChem (CID 173048578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).