2-ditert-butylphosphanylethyl(trimethyl)azanium chloride

C13H31ClNP — CID 11207890

IUPAC2-ditert-butylphosphanylethyl(trimethyl)azanium chloride
SMILESCC(C)(C)P(CC[N+](C)(C)C)C(C)(C)C.[Cl-]
InChIInChI=1S/C13H31NP.ClH/c1-12(2,3)15(13(4,5)6)11-10-14(7,8)9;/h10-11H2,1-9H3;1H/q+1;/p-1
InChIKeyNEFHYDFWVJXEKP-UHFFFAOYSA-M
MW267.82 g/mol
LogP0.78
Rot. Bonds3

About 2-ditert-butylphosphanylethyl(trimethyl)azanium chloride

2-ditert-butylphosphanylethyl(trimethyl)azanium chloride (PubChem CID 11207890) has the molecular formula C13H31ClNP and a molecular weight of 267.82 g/mol. Its IUPAC name is 2-ditert-butylphosphanylethyl(trimethyl)azanium chloride.

Molecular Properties

Compound Name2-ditert-butylphosphanylethyl(trimethyl)azanium chloride
PubChem CID11207890
Molecular FormulaC13H31ClNP
Molecular Weight267.82 g/mol
Exact Mass267.19
IUPAC Name2-ditert-butylphosphanylethyl(trimethyl)azanium chloride
SMILESCC(C)(C)P(CC[N+](C)(C)C)C(C)(C)C.[Cl-]
InChIInChI=1S/C13H31NP.ClH/c1-12(2,3)15(13(4,5)6)11-10-14(7,8)9;/h10-11H2,1-9H3;1H/q+1;/p-1
InChIKeyNEFHYDFWVJXEKP-UHFFFAOYSA-M
XLogP0.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.82
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ditert-butylphosphanylethyl(trimethyl)azanium chloride?
The IUPAC name of 2-ditert-butylphosphanylethyl(trimethyl)azanium chloride (CID 11207890) is 2-ditert-butylphosphanylethyl(trimethyl)azanium chloride.
What is the SMILES notation for 2-ditert-butylphosphanylethyl(trimethyl)azanium chloride?
The canonical SMILES for 2-ditert-butylphosphanylethyl(trimethyl)azanium chloride is CC(C)(C)P(CC[N+](C)(C)C)C(C)(C)C.[Cl-].
What is the InChIKey of 2-ditert-butylphosphanylethyl(trimethyl)azanium chloride?
The InChIKey is NEFHYDFWVJXEKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H31NP.ClH/c1-12(2,3)15(13(4,5)6)11-10-14(7,8)9;/h10-11H2,1-9H3;1H/q+1;/p-1.
What are the key properties of 2-ditert-butylphosphanylethyl(trimethyl)azanium chloride?
2-ditert-butylphosphanylethyl(trimethyl)azanium chloride has a molecular weight of 267.82 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ditert-butylphosphanylethyl(trimethyl)azanium chloride is sourced from PubChem (CID 11207890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).