sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate

C13H34NNaO9P2 — CID 174522578

IUPACsodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate
SMILESCCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.CCCCO.O.[Na+]
InChIInChI=1S/C9H23NO7P2.C4H10O.Na.H2O/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;1-2-3-4-5;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);5H,2-4H2,1H3;;1H2/q;;+1;/p-1
InChIKeyRUKRKABMVKJNRM-UHFFFAOYSA-M
MW433.35 g/mol
LogP-3.17
Rot. Bonds11

About sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate

sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate (PubChem CID 174522578) has the molecular formula C13H34NNaO9P2 and a molecular weight of 433.35 g/mol. Its IUPAC name is sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate.

Molecular Properties

Compound Namesodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate
PubChem CID174522578
Molecular FormulaC13H34NNaO9P2
Molecular Weight433.35 g/mol
Exact Mass433.16
IUPAC Namesodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate
SMILESCCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.CCCCO.O.[Na+]
InChIInChI=1S/C9H23NO7P2.C4H10O.Na.H2O/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;1-2-3-4-5;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);5H,2-4H2,1H3;;1H2/q;;+1;/p-1
InChIKeyRUKRKABMVKJNRM-UHFFFAOYSA-M
XLogP-3.17
TPSA193.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 5-3.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol
CID 11539227
trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate
CID 45275026
strontium hydroxy-[1-hydroxy-1-[hydroxy(oxido)phosphoryl]-3-[methyl(pentyl)amino]propyl]phosphinate
CID 45377824
[1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid
CID 25230517
[1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid
CID 158911689
4-[methyl(octyl)amino]butan-1-ol
CID 87238675
trisodium;octadecan-1-ol;phosphate
CID 173304985
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
zinc [3-(dimethylamino)-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate
CID 46918109
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
[1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid
CID 23051095
disodium;dodecane;hydrogen phosphate;hydrate
CID 172768251

Frequently Asked Questions

What is the IUPAC name of sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate?
The IUPAC name of sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate (CID 174522578) is sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate.
What is the SMILES notation for sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate?
The canonical SMILES for sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate is CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.CCCCO.O.[Na+].
What is the InChIKey of sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate?
The InChIKey is RUKRKABMVKJNRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H23NO7P2.C4H10O.Na.H2O/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;1-2-3-4-5;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);5H,2-4H2,1H3;;1H2/q;;+1;/p-1.
What are the key properties of sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate?
sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate has a molecular weight of 433.35 g/mol, XLogP of -3.17, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate is sourced from PubChem (CID 174522578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).