2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)

C17H33NiO2P2+ — CID 134850850

IUPAC2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)
SMILESC[PH+](C)C.C[PH+](C)C.[CH2-]C(C)(C)c1ccccc1C(=O)O.[Ni]
InChIInChI=1S/C11H13O2.2C3H9P.Ni/c1-11(2,3)9-7-5-4-6-8(9)10(12)13;2*1-4(2)3;/h4-7H,1H2,2-3H3,(H,12,13);2*1-3H3;/q-1;;;/p+2
InChIKeyKSWUHDAPFMREBW-UHFFFAOYSA-P
MW390.09 g/mol
LogP4.67
Rot. Bonds2

About 2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)

2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium) (PubChem CID 134850850) has the molecular formula C17H33NiO2P2+ and a molecular weight of 390.09 g/mol. Its IUPAC name is 2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium).

Molecular Properties

Compound Name2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)
PubChem CID134850850
Molecular FormulaC17H33NiO2P2+
Molecular Weight390.09 g/mol
Exact Mass389.13
IUPAC Name2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)
SMILESC[PH+](C)C.C[PH+](C)C.[CH2-]C(C)(C)c1ccccc1C(=O)O.[Ni]
InChIInChI=1S/C11H13O2.2C3H9P.Ni/c1-11(2,3)9-7-5-4-6-8(9)10(12)13;2*1-4(2)3;/h4-7H,1H2,2-3H3,(H,12,13);2*1-3H3;/q-1;;;/p+2
InChIKeyKSWUHDAPFMREBW-UHFFFAOYSA-P
XLogP4.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.09
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 91874166
2-(2-methoxypropan-2-yl)benzoic acid
CID 117111487
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2-hydroxybenzoic acid;2-[2-(2-hydroxyphenyl)propan-2-yl]phenol
CID 174517600
2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid
CID 115047804
2-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83856053
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid
CID 68780546
2-hydroxy-3-(2-hydroxypropan-2-yl)benzoic acid
CID 56991164
2,3-ditert-butylbenzoic acid
CID 19875149
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665

Frequently Asked Questions

What is the IUPAC name of 2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)?
The IUPAC name of 2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium) (CID 134850850) is 2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium).
What is the SMILES notation for 2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)?
The canonical SMILES for 2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium) is C[PH+](C)C.C[PH+](C)C.[CH2-]C(C)(C)c1ccccc1C(=O)O.[Ni].
What is the InChIKey of 2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)?
The InChIKey is KSWUHDAPFMREBW-UHFFFAOYSA-P. The full InChI is InChI=1S/C11H13O2.2C3H9P.Ni/c1-11(2,3)9-7-5-4-6-8(9)10(12)13;2*1-4(2)3;/h4-7H,1H2,2-3H3,(H,12,13);2*1-3H3;/q-1;;;/p+2.
What are the key properties of 2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)?
2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium) has a molecular weight of 390.09 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium) is sourced from PubChem (CID 134850850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).