lanthanum(3+);bis(3-methanidylheptane);phosphate

C16H34LaO4P-2 — CID 175484799

IUPAClanthanum(3+);bis(3-methanidylheptane);phosphate
SMILESO=P([O-])([O-])[O-].[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[La+3]
InChIInChI=1S/2C8H17.La.H3O4P/c2*1-4-6-7-8(3)5-2;;1-5(2,3)4/h2*8H,3-7H2,1-2H3;;(H3,1,2,3,4)/q2*-1;+3;/p-3
InChIKeyWWDJKIZJGPQUCI-UHFFFAOYSA-K
MW460.32 g/mol
LogP3.25
Rot. Bonds8

About lanthanum(3+);bis(3-methanidylheptane);phosphate

lanthanum(3+);bis(3-methanidylheptane);phosphate (PubChem CID 175484799) has the molecular formula C16H34LaO4P-2 and a molecular weight of 460.32 g/mol. Its IUPAC name is lanthanum(3+);bis(3-methanidylheptane);phosphate.

Molecular Properties

Compound Namelanthanum(3+);bis(3-methanidylheptane);phosphate
PubChem CID175484799
Molecular FormulaC16H34LaO4P-2
Molecular Weight460.32 g/mol
Exact Mass460.13
IUPAC Namelanthanum(3+);bis(3-methanidylheptane);phosphate
SMILESO=P([O-])([O-])[O-].[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[La+3]
InChIInChI=1S/2C8H17.La.H3O4P/c2*1-4-6-7-8(3)5-2;;1-5(2,3)4/h2*8H,3-7H2,1-2H3;;(H3,1,2,3,4)/q2*-1;+3;/p-3
InChIKeyWWDJKIZJGPQUCI-UHFFFAOYSA-K
XLogP3.25
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

trizinc;tris(3-methanidylheptane);phosphate
CID 158042505
cobalt;3-methanidylheptane
CID 154097431
3-methanidylheptane;neodymium(3+);octane;phosphate
CID 160737931
3-methanidylheptane;zinc;hydrobromide
CID 90200578
butane;bis(dioxido(oxo)phosphanium);3-methanidylheptane;bis(neodymium(3+))
CID 158395562
zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174937719
zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)
CID 87115211
zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;3-methanidylheptane;2-methanidylpropane
CID 159416043
butane;lanthanum(3+);phosphate
CID 118953489
bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide)
CID 87744183
carbamodithioic acid;3-methanidylheptane;zinc
CID 174796340
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867

Frequently Asked Questions

What is the IUPAC name of lanthanum(3+);bis(3-methanidylheptane);phosphate?
The IUPAC name of lanthanum(3+);bis(3-methanidylheptane);phosphate (CID 175484799) is lanthanum(3+);bis(3-methanidylheptane);phosphate.
What is the SMILES notation for lanthanum(3+);bis(3-methanidylheptane);phosphate?
The canonical SMILES for lanthanum(3+);bis(3-methanidylheptane);phosphate is O=P([O-])([O-])[O-].[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[La+3].
What is the InChIKey of lanthanum(3+);bis(3-methanidylheptane);phosphate?
The InChIKey is WWDJKIZJGPQUCI-UHFFFAOYSA-K. The full InChI is InChI=1S/2C8H17.La.H3O4P/c2*1-4-6-7-8(3)5-2;;1-5(2,3)4/h2*8H,3-7H2,1-2H3;;(H3,1,2,3,4)/q2*-1;+3;/p-3.
What are the key properties of lanthanum(3+);bis(3-methanidylheptane);phosphate?
lanthanum(3+);bis(3-methanidylheptane);phosphate has a molecular weight of 460.32 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lanthanum(3+);bis(3-methanidylheptane);phosphate is sourced from PubChem (CID 175484799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).