trizinc;tris(3-methanidylheptane);phosphate

C24H51O4PZn3 — CID 158042505

IUPACtrizinc;tris(3-methanidylheptane);phosphate
SMILESO=P([O-])([O-])[O-].[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C8H17.H3O4P.3Zn/c3*1-4-6-7-8(3)5-2;1-5(2,3)4;;;/h3*8H,3-7H2,1-2H3;(H3,1,2,3,4);;;/q3*-1;;3*+2/p-3
InChIKeyRWOSTSLKISGESI-UHFFFAOYSA-K
MW630.81 g/mol
LogP6.28
Rot. Bonds12

About trizinc;tris(3-methanidylheptane);phosphate

trizinc;tris(3-methanidylheptane);phosphate (PubChem CID 158042505) has the molecular formula C24H51O4PZn3 and a molecular weight of 630.81 g/mol. Its IUPAC name is trizinc;tris(3-methanidylheptane);phosphate.

Molecular Properties

Compound Nametrizinc;tris(3-methanidylheptane);phosphate
PubChem CID158042505
Molecular FormulaC24H51O4PZn3
Molecular Weight630.81 g/mol
Exact Mass626.14
IUPAC Nametrizinc;tris(3-methanidylheptane);phosphate
SMILESO=P([O-])([O-])[O-].[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C8H17.H3O4P.3Zn/c3*1-4-6-7-8(3)5-2;1-5(2,3)4;;;/h3*8H,3-7H2,1-2H3;(H3,1,2,3,4);;;/q3*-1;;3*+2/p-3
InChIKeyRWOSTSLKISGESI-UHFFFAOYSA-K
XLogP6.28
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lanthanum(3+);bis(3-methanidylheptane);phosphate
CID 175484799
cobalt;3-methanidylheptane
CID 154097431
3-methanidylheptane;neodymium(3+);octane;phosphate
CID 160737931
3-methanidylheptane;zinc;hydrobromide
CID 90200578
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;bis(dioxido(oxo)phosphanium);3-methanidylheptane;bis(neodymium(3+))
CID 158395562
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
zinc;5-methanidylundecane;bromide
CID 161373159
bis(bis(2-ethylhexyl)phosphinate);chromium(2+)
CID 18626793

Frequently Asked Questions

What is the IUPAC name of trizinc;tris(3-methanidylheptane);phosphate?
The IUPAC name of trizinc;tris(3-methanidylheptane);phosphate (CID 158042505) is trizinc;tris(3-methanidylheptane);phosphate.
What is the SMILES notation for trizinc;tris(3-methanidylheptane);phosphate?
The canonical SMILES for trizinc;tris(3-methanidylheptane);phosphate is O=P([O-])([O-])[O-].[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc;tris(3-methanidylheptane);phosphate?
The InChIKey is RWOSTSLKISGESI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H17.H3O4P.3Zn/c3*1-4-6-7-8(3)5-2;1-5(2,3)4;;;/h3*8H,3-7H2,1-2H3;(H3,1,2,3,4);;;/q3*-1;;3*+2/p-3.
What are the key properties of trizinc;tris(3-methanidylheptane);phosphate?
trizinc;tris(3-methanidylheptane);phosphate has a molecular weight of 630.81 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;tris(3-methanidylheptane);phosphate is sourced from PubChem (CID 158042505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).