bis(dibutylazanide);methanidylbenzene;titanium(4+)

C30H50N2Ti — CID 18315006

IUPACbis(dibutylazanide);methanidylbenzene;titanium(4+)
SMILESCCCC[N-]CCCC.CCCC[N-]CCCC.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+4]
InChIInChI=1S/2C8H18N.2C7H7.Ti/c2*1-3-5-7-9-8-6-4-2;2*1-7-5-3-2-4-6-7;/h2*3-8H2,1-2H3;2*2-6H,1H2;/q4*-1;+4
InChIKeyAITRRYSEWZWGDD-UHFFFAOYSA-N
MW486.61 g/mol
LogP9.66
Rot. Bonds12

About bis(dibutylazanide);methanidylbenzene;titanium(4+)

bis(dibutylazanide);methanidylbenzene;titanium(4+) (PubChem CID 18315006) has the molecular formula C30H50N2Ti and a molecular weight of 486.61 g/mol. Its IUPAC name is bis(dibutylazanide);methanidylbenzene;titanium(4+).

Molecular Properties

Compound Namebis(dibutylazanide);methanidylbenzene;titanium(4+)
PubChem CID18315006
Molecular FormulaC30H50N2Ti
Molecular Weight486.61 g/mol
Exact Mass486.35
IUPAC Namebis(dibutylazanide);methanidylbenzene;titanium(4+)
SMILESCCCC[N-]CCCC.CCCC[N-]CCCC.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+4]
InChIInChI=1S/2C8H18N.2C7H7.Ti/c2*1-3-5-7-9-8-6-4-2;2*1-7-5-3-2-4-6-7;/h2*3-8H2,1-2H3;2*2-6H,1H2;/q4*-1;+4
InChIKeyAITRRYSEWZWGDD-UHFFFAOYSA-N
XLogP9.66
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 172832210
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Frequently Asked Questions

What is the IUPAC name of bis(dibutylazanide);methanidylbenzene;titanium(4+)?
The IUPAC name of bis(dibutylazanide);methanidylbenzene;titanium(4+) (CID 18315006) is bis(dibutylazanide);methanidylbenzene;titanium(4+).
What is the SMILES notation for bis(dibutylazanide);methanidylbenzene;titanium(4+)?
The canonical SMILES for bis(dibutylazanide);methanidylbenzene;titanium(4+) is CCCC[N-]CCCC.CCCC[N-]CCCC.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+4].
What is the InChIKey of bis(dibutylazanide);methanidylbenzene;titanium(4+)?
The InChIKey is AITRRYSEWZWGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18N.2C7H7.Ti/c2*1-3-5-7-9-8-6-4-2;2*1-7-5-3-2-4-6-7;/h2*3-8H2,1-2H3;2*2-6H,1H2;/q4*-1;+4.
What are the key properties of bis(dibutylazanide);methanidylbenzene;titanium(4+)?
bis(dibutylazanide);methanidylbenzene;titanium(4+) has a molecular weight of 486.61 g/mol, XLogP of 9.66, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutylazanide);methanidylbenzene;titanium(4+) is sourced from PubChem (CID 18315006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).