butyl(trimethyl)azanium;phosphoric acid

C7H21NO4P+ — CID 175165471

IUPACbutyl(trimethyl)azanium;phosphoric acid
SMILESCCCC[N+](C)(C)C.O=P(O)(O)O
InChIInChI=1S/C7H18N.H3O4P/c1-5-6-7-8(2,3)4;1-5(2,3)4/h5-7H2,1-4H3;(H3,1,2,3,4)/q+1;
InChIKeySGLCJXDUFDELEW-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.56
Rot. Bonds3

About butyl(trimethyl)azanium;phosphoric acid

butyl(trimethyl)azanium;phosphoric acid (PubChem CID 175165471) has the molecular formula C7H21NO4P+ and a molecular weight of 214.22 g/mol. Its IUPAC name is butyl(trimethyl)azanium;phosphoric acid.

Molecular Properties

Compound Namebutyl(trimethyl)azanium;phosphoric acid
PubChem CID175165471
Molecular FormulaC7H21NO4P+
Molecular Weight214.22 g/mol
Exact Mass214.12
IUPAC Namebutyl(trimethyl)azanium;phosphoric acid
SMILESCCCC[N+](C)(C)C.O=P(O)(O)O
InChIInChI=1S/C7H18N.H3O4P/c1-5-6-7-8(2,3)4;1-5(2,3)4/h5-7H2,1-4H3;(H3,1,2,3,4)/q+1;
InChIKeySGLCJXDUFDELEW-UHFFFAOYSA-N
XLogP0.56
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

phosphoric acid;trimethyl(undecyl)azanium
CID 175157190
butyl(trimethyl)azanium;methanol
CID 159541051
dihydrogen phosphate;trimethyl(octadecyl)azanium
CID 90034262
phosphoric acid;tetrabutylazanium;hydrate
CID 170920427
tris(decyl(trimethyl)azanium);phosphate
CID 141403839
tris(trimethyl(undecyl)azanium);phosphate
CID 175157194
butyl(trimethyl)azanium;trimethyl(octyl)azanium
CID 87103767
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
dodecane;phosphoric acid
CID 88801558
butyl(trimethyl)azanium;trimethylazanium;dihydroxide
CID 141377929
trimethyl(nonatetracontyl)azanium
CID 118223275

Frequently Asked Questions

What is the IUPAC name of butyl(trimethyl)azanium;phosphoric acid?
The IUPAC name of butyl(trimethyl)azanium;phosphoric acid (CID 175165471) is butyl(trimethyl)azanium;phosphoric acid.
What is the SMILES notation for butyl(trimethyl)azanium;phosphoric acid?
The canonical SMILES for butyl(trimethyl)azanium;phosphoric acid is CCCC[N+](C)(C)C.O=P(O)(O)O.
What is the InChIKey of butyl(trimethyl)azanium;phosphoric acid?
The InChIKey is SGLCJXDUFDELEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N.H3O4P/c1-5-6-7-8(2,3)4;1-5(2,3)4/h5-7H2,1-4H3;(H3,1,2,3,4)/q+1;.
What are the key properties of butyl(trimethyl)azanium;phosphoric acid?
butyl(trimethyl)azanium;phosphoric acid has a molecular weight of 214.22 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(trimethyl)azanium;phosphoric acid is sourced from PubChem (CID 175165471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).