sodium;boranuide;1-dibutylphosphorylbutane

C12H31BNaOP — CID 174755503

IUPACsodium;boranuide;1-dibutylphosphorylbutane
SMILESCCCCP(=O)(CCCC)CCCC.[BH4-].[Na+]
InChIInChI=1S/C12H27OP.BH4.Na/c1-4-7-10-14(13,11-8-5-2)12-9-6-3;;/h4-12H2,1-3H3;1H4;/q;-1;+1
InChIKeyKTGQKRMCAOARQW-UHFFFAOYSA-N
MW256.15 g/mol
LogP0.30
Rot. Bonds9

About sodium;boranuide;1-dibutylphosphorylbutane

sodium;boranuide;1-dibutylphosphorylbutane (PubChem CID 174755503) has the molecular formula C12H31BNaOP and a molecular weight of 256.15 g/mol. Its IUPAC name is sodium;boranuide;1-dibutylphosphorylbutane.

Molecular Properties

Compound Namesodium;boranuide;1-dibutylphosphorylbutane
PubChem CID174755503
Molecular FormulaC12H31BNaOP
Molecular Weight256.15 g/mol
Exact Mass256.21
IUPAC Namesodium;boranuide;1-dibutylphosphorylbutane
SMILESCCCCP(=O)(CCCC)CCCC.[BH4-].[Na+]
InChIInChI=1S/C12H27OP.BH4.Na/c1-4-7-10-14(13,11-8-5-2)12-9-6-3;;/h4-12H2,1-3H3;1H4;/q;-1;+1
InChIKeyKTGQKRMCAOARQW-UHFFFAOYSA-N
XLogP0.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.15
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 172720905
CID 172720905
1-didodecylphosphoryldodecane
CID 12543829
1-dihexylphosphorylhexane;1-dioctylphosphoryloctane
CID 121237547
dibutylphosphorylmethanol
CID 5219006
butyl(methyl)phosphinic acid
CID 10909622
1-dibutylphosphorylbutane;toluene
CID 175144849
8-[hexyl(octyl)phosphoryl]octan-1-ol
CID 139594287
3-[dodecyl(3-hydroxypropyl)phosphoryl]propan-1-ol
CID 89306365
2-[hexacosyl(2-hydroxyethyl)phosphoryl]ethanol
CID 172735074
1-dibutylphosphorylbutane;diphenylphosphorylbenzene
CID 174710140
alumane;butyl(propyl)phosphinic acid
CID 174987333
2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine
CID 118584887

Frequently Asked Questions

What is the IUPAC name of sodium;boranuide;1-dibutylphosphorylbutane?
The IUPAC name of sodium;boranuide;1-dibutylphosphorylbutane (CID 174755503) is sodium;boranuide;1-dibutylphosphorylbutane.
What is the SMILES notation for sodium;boranuide;1-dibutylphosphorylbutane?
The canonical SMILES for sodium;boranuide;1-dibutylphosphorylbutane is CCCCP(=O)(CCCC)CCCC.[BH4-].[Na+].
What is the InChIKey of sodium;boranuide;1-dibutylphosphorylbutane?
The InChIKey is KTGQKRMCAOARQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27OP.BH4.Na/c1-4-7-10-14(13,11-8-5-2)12-9-6-3;;/h4-12H2,1-3H3;1H4;/q;-1;+1.
What are the key properties of sodium;boranuide;1-dibutylphosphorylbutane?
sodium;boranuide;1-dibutylphosphorylbutane has a molecular weight of 256.15 g/mol, XLogP of 0.30, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;boranuide;1-dibutylphosphorylbutane is sourced from PubChem (CID 174755503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).