3-methanidylheptane;neodymium(3+);octane;phosphate

C16H34NdO4P-2 — CID 160737931

IUPAC3-methanidylheptane;neodymium(3+);octane;phosphate
SMILESC[CH-]CCCCCC.O=P([O-])([O-])[O-].[CH2-]C(CC)CCCC.[Nd+3]
InChIInChI=1S/2C8H17.Nd.H3O4P/c1-4-6-7-8(3)5-2;1-3-5-7-8-6-4-2;;1-5(2,3)4/h8H,3-7H2,1-2H3;3H,4-8H2,1-2H3;;(H3,1,2,3,4)/q2*-1;+3;/p-3
InChIKeyJNNWXDNJIFBBES-UHFFFAOYSA-K
MW465.66 g/mol
LogP3.39
Rot. Bonds9

About 3-methanidylheptane;neodymium(3+);octane;phosphate

3-methanidylheptane;neodymium(3+);octane;phosphate (PubChem CID 160737931) has the molecular formula C16H34NdO4P-2 and a molecular weight of 465.66 g/mol. Its IUPAC name is 3-methanidylheptane;neodymium(3+);octane;phosphate.

Molecular Properties

Compound Name3-methanidylheptane;neodymium(3+);octane;phosphate
PubChem CID160737931
Molecular FormulaC16H34NdO4P-2
Molecular Weight465.66 g/mol
Exact Mass463.13
IUPAC Name3-methanidylheptane;neodymium(3+);octane;phosphate
SMILESC[CH-]CCCCCC.O=P([O-])([O-])[O-].[CH2-]C(CC)CCCC.[Nd+3]
InChIInChI=1S/2C8H17.Nd.H3O4P/c1-4-6-7-8(3)5-2;1-3-5-7-8-6-4-2;;1-5(2,3)4/h8H,3-7H2,1-2H3;3H,4-8H2,1-2H3;;(H3,1,2,3,4)/q2*-1;+3;/p-3
InChIKeyJNNWXDNJIFBBES-UHFFFAOYSA-K
XLogP3.39
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
lanthanum(3+);bis(3-methanidylheptane);phosphate
CID 175484799
cobalt;3-methanidylheptane
CID 154097431
undecane
CID 91018991
magnesium;carbanide;nonane;hydrochloride
CID 88770024
3-methanidylheptane;zinc;hydrobromide
CID 90200578
octane;titanium
CID 174186128
butane;bis(dioxido(oxo)phosphanium);3-methanidylheptane;bis(neodymium(3+))
CID 158395562
bromozinc(1+);dodecane
CID 146001615
ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium
CID 90317907
zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174937719
bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide)
CID 87744183

Frequently Asked Questions

What is the IUPAC name of 3-methanidylheptane;neodymium(3+);octane;phosphate?
The IUPAC name of 3-methanidylheptane;neodymium(3+);octane;phosphate (CID 160737931) is 3-methanidylheptane;neodymium(3+);octane;phosphate.
What is the SMILES notation for 3-methanidylheptane;neodymium(3+);octane;phosphate?
The canonical SMILES for 3-methanidylheptane;neodymium(3+);octane;phosphate is C[CH-]CCCCCC.O=P([O-])([O-])[O-].[CH2-]C(CC)CCCC.[Nd+3].
What is the InChIKey of 3-methanidylheptane;neodymium(3+);octane;phosphate?
The InChIKey is JNNWXDNJIFBBES-UHFFFAOYSA-K. The full InChI is InChI=1S/2C8H17.Nd.H3O4P/c1-4-6-7-8(3)5-2;1-3-5-7-8-6-4-2;;1-5(2,3)4/h8H,3-7H2,1-2H3;3H,4-8H2,1-2H3;;(H3,1,2,3,4)/q2*-1;+3;/p-3.
What are the key properties of 3-methanidylheptane;neodymium(3+);octane;phosphate?
3-methanidylheptane;neodymium(3+);octane;phosphate has a molecular weight of 465.66 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanidylheptane;neodymium(3+);octane;phosphate is sourced from PubChem (CID 160737931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).