trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate

C9H20NNa3O7P2 — CID 45275026

IUPACtrisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate
SMILESCCCCCN(C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/C9H23NO7P2.3Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);;;/q;3*+1/p-3
InChIKeyRXQFDRLUKUARHK-UHFFFAOYSA-K
MW385.18 g/mol
LogP-10.38
Rot. Bonds9

About trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate

trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate (PubChem CID 45275026) has the molecular formula C9H20NNa3O7P2 and a molecular weight of 385.18 g/mol. Its IUPAC name is trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate.

Molecular Properties

Compound Nametrisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate
PubChem CID45275026
Molecular FormulaC9H20NNa3O7P2
Molecular Weight385.18 g/mol
Exact Mass385.04
IUPAC Nametrisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate
SMILESCCCCCN(C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/C9H23NO7P2.3Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);;;/q;3*+1/p-3
InChIKeyRXQFDRLUKUARHK-UHFFFAOYSA-K
XLogP-10.38
TPSA147.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 5-10.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

strontium hydroxy-[1-hydroxy-1-[hydroxy(oxido)phosphoryl]-3-[methyl(pentyl)amino]propyl]phosphinate
CID 45377824
sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate
CID 174522578
sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol
CID 11539227
[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
zinc [3-(dimethylamino)-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate
CID 46918109
carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)
CID 158889526
N-methyl-N-octyloctan-1-amine;perchloric acid
CID 71344995
N,N'-dimethyl-N,N'-dioctyldecane-1,10-diamine
CID 19772875
N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
CID 172776346
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401

Frequently Asked Questions

What is the IUPAC name of trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate?
The IUPAC name of trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate (CID 45275026) is trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate.
What is the SMILES notation for trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate?
The canonical SMILES for trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate is CCCCCN(C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate?
The InChIKey is RXQFDRLUKUARHK-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H23NO7P2.3Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);;;/q;3*+1/p-3.
What are the key properties of trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate?
trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate has a molecular weight of 385.18 g/mol, XLogP of -10.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate is sourced from PubChem (CID 45275026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).