butan-1-ol;tris(didecylazanide);titanium(3+)

C64H136N3OTi — CID 21463923

IUPACbutan-1-ol;tris(didecylazanide);titanium(3+)
SMILESCCCCCCCCCC[N-]CCCCCCCCCC.CCCCCCCCCC[N-]CCCCCCCCCC.CCCCCCCCCC[N-]CCCCCCCCCC.CCCCO.[Ti+3]
InChIInChI=1S/3C20H42N.C4H10O.Ti/c3*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5;/h3*3-20H2,1-2H3;5H,2-4H2,1H3;/q3*-1;;+3
InChIKeyPRXQCSRRHOVWRD-UHFFFAOYSA-N
MW1011.68 g/mol
LogP23.70
Rot. Bonds56

About butan-1-ol;tris(didecylazanide);titanium(3+)

butan-1-ol;tris(didecylazanide);titanium(3+) (PubChem CID 21463923) has the molecular formula C64H136N3OTi and a molecular weight of 1011.68 g/mol. Its IUPAC name is butan-1-ol;tris(didecylazanide);titanium(3+).

Molecular Properties

Compound Namebutan-1-ol;tris(didecylazanide);titanium(3+)
PubChem CID21463923
Molecular FormulaC64H136N3OTi
Molecular Weight1011.68 g/mol
Exact Mass1011.02
IUPAC Namebutan-1-ol;tris(didecylazanide);titanium(3+)
SMILESCCCCCCCCCC[N-]CCCCCCCCCC.CCCCCCCCCC[N-]CCCCCCCCCC.CCCCCCCCCC[N-]CCCCCCCCCC.CCCCO.[Ti+3]
InChIInChI=1S/3C20H42N.C4H10O.Ti/c3*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5;/h3*3-20H2,1-2H3;5H,2-4H2,1H3;/q3*-1;;+3
InChIKeyPRXQCSRRHOVWRD-UHFFFAOYSA-N
XLogP23.70
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds56
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.68
LogP ≤ 523.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;tris(didecylazanide);titanium(3+)?
The IUPAC name of butan-1-ol;tris(didecylazanide);titanium(3+) (CID 21463923) is butan-1-ol;tris(didecylazanide);titanium(3+).
What is the SMILES notation for butan-1-ol;tris(didecylazanide);titanium(3+)?
The canonical SMILES for butan-1-ol;tris(didecylazanide);titanium(3+) is CCCCCCCCCC[N-]CCCCCCCCCC.CCCCCCCCCC[N-]CCCCCCCCCC.CCCCCCCCCC[N-]CCCCCCCCCC.CCCCO.[Ti+3].
What is the InChIKey of butan-1-ol;tris(didecylazanide);titanium(3+)?
The InChIKey is PRXQCSRRHOVWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H42N.C4H10O.Ti/c3*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5;/h3*3-20H2,1-2H3;5H,2-4H2,1H3;/q3*-1;;+3.
What are the key properties of butan-1-ol;tris(didecylazanide);titanium(3+)?
butan-1-ol;tris(didecylazanide);titanium(3+) has a molecular weight of 1011.68 g/mol, XLogP of 23.70, 56 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;tris(didecylazanide);titanium(3+) is sourced from PubChem (CID 21463923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).