disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride

C5H13ClNNa2O4P — CID 171699407

IUPACdisodium;2-(trimethylazaniumyl)ethyl phosphate;chloride
SMILESC[N+](C)(C)CCOP(=O)([O-])[O-].[Cl-].[Na+].[Na+]
InChIInChI=1S/C5H14NO4P.ClH.2Na/c1-6(2,3)4-5-10-11(7,8)9;;;/h4-5H2,1-3H3,(H-,7,8,9);1H;;/q;;2*+1/p-2
InChIKeyHMCRHROSIPYRGL-UHFFFAOYSA-L
MW263.57 g/mol
LogP-10.45
Rot. Bonds4

About disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride

disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride (PubChem CID 171699407) has the molecular formula C5H13ClNNa2O4P and a molecular weight of 263.57 g/mol. Its IUPAC name is disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride.

Molecular Properties

Compound Namedisodium;2-(trimethylazaniumyl)ethyl phosphate;chloride
PubChem CID171699407
Molecular FormulaC5H13ClNNa2O4P
Molecular Weight263.57 g/mol
Exact Mass263.01
IUPAC Namedisodium;2-(trimethylazaniumyl)ethyl phosphate;chloride
SMILESC[N+](C)(C)CCOP(=O)([O-])[O-].[Cl-].[Na+].[Na+]
InChIInChI=1S/C5H14NO4P.ClH.2Na/c1-6(2,3)4-5-10-11(7,8)9;;;/h4-5H2,1-3H3,(H-,7,8,9);1H;;/q;;2*+1/p-2
InChIKeyHMCRHROSIPYRGL-UHFFFAOYSA-L
XLogP-10.45
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.57
LogP ≤ 5-10.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
CID 87534294
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144
bis(decyl(trimethyl)azanium);octyl phosphate
CID 170436231
methyl 2-(trimethylazaniumyl)ethyl phosphate;molecular iodine
CID 159899690
calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
CID 174453960
2-phosphonatooxyethyl phosphate
CID 22721325
prop-2-enyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11535902
2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 58922621
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
2-(2-methylprop-2-enoyloxy)ethyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 168739596

Frequently Asked Questions

What is the IUPAC name of disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride?
The IUPAC name of disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride (CID 171699407) is disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride.
What is the SMILES notation for disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride?
The canonical SMILES for disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride is C[N+](C)(C)CCOP(=O)([O-])[O-].[Cl-].[Na+].[Na+].
What is the InChIKey of disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride?
The InChIKey is HMCRHROSIPYRGL-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H14NO4P.ClH.2Na/c1-6(2,3)4-5-10-11(7,8)9;;;/h4-5H2,1-3H3,(H-,7,8,9);1H;;/q;;2*+1/p-2.
What are the key properties of disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride?
disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride has a molecular weight of 263.57 g/mol, XLogP of -10.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride is sourced from PubChem (CID 171699407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).