sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate

C11H18NNaO7S — CID 158178095

IUPACsodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
SMILESC[N+](C)(C)Cc1ccccc1.O=C(O)O.O=S(=O)([O-])[O-].[Na+]
InChIInChI=1S/C10H16N.CH2O3.Na.H2O4S/c1-11(2,3)9-10-7-5-4-6-8-10;2-1(3)4;;1-5(2,3)4/h4-8H,9H2,1-3H3;(H2,2,3,4);;(H2,1,2,3,4)/q+1;;+1;/p-2
InChIKeyRAJQZWXBBRSMGX-UHFFFAOYSA-L
MW331.32 g/mol
LogP-2.22
Rot. Bonds2

About sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate

sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate (PubChem CID 158178095) has the molecular formula C11H18NNaO7S and a molecular weight of 331.32 g/mol. Its IUPAC name is sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate.

Molecular Properties

Compound Namesodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
PubChem CID158178095
Molecular FormulaC11H18NNaO7S
Molecular Weight331.32 g/mol
Exact Mass331.07
IUPAC Namesodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
SMILESC[N+](C)(C)Cc1ccccc1.O=C(O)O.O=S(=O)([O-])[O-].[Na+]
InChIInChI=1S/C10H16N.CH2O3.Na.H2O4S/c1-11(2,3)9-10-7-5-4-6-8-10;2-1(3)4;;1-5(2,3)4/h4-8H,9H2,1-3H3;(H2,2,3,4);;(H2,1,2,3,4)/q+1;;+1;/p-2
InChIKeyRAJQZWXBBRSMGX-UHFFFAOYSA-L
XLogP-2.22
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

benzyl(trimethyl)azanium;propanoate
CID 87903949
benzyl(trimethyl)azanium;propanedioic acid
CID 87600376
benzyl(trimethyl)azanium;hydroxymethanolate
CID 87247218
bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride
CID 156696891
CID 87882196
CID 87882196
bis(benzyl(trimethyl)azanium);dihydroxy(dioxido)silane
CID 142675519
benzyl(trimethyl)azanium;but-2-enoate
CID 172775638
benzyl(trimethyl)azanium;2-carboxybenzoate
CID 160859631
azane;benzyl(trimethyl)azanium;hydroxide;hydrate
CID 174405671
benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate
CID 18948068
benzyl(trimethyl)azanium;2-hydroxybenzoic acid
CID 6708827
benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate
CID 141043199

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate?
The IUPAC name of sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate (CID 158178095) is sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate.
What is the SMILES notation for sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate?
The canonical SMILES for sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate is C[N+](C)(C)Cc1ccccc1.O=C(O)O.O=S(=O)([O-])[O-].[Na+].
What is the InChIKey of sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate?
The InChIKey is RAJQZWXBBRSMGX-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N.CH2O3.Na.H2O4S/c1-11(2,3)9-10-7-5-4-6-8-10;2-1(3)4;;1-5(2,3)4/h4-8H,9H2,1-3H3;(H2,2,3,4);;(H2,1,2,3,4)/q+1;;+1;/p-2.
What are the key properties of sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate?
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate has a molecular weight of 331.32 g/mol, XLogP of -2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate is sourced from PubChem (CID 158178095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).