sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol

C14H35NNaO8P2+ — CID 11539227

IUPACsodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol
SMILESCCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O.CCCCCO.[Na+]
InChIInChI=1S/C9H23NO7P2.C5H12O.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;1-2-3-4-5-6;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);6H,2-5H2,1H3;/q;;+1
InChIKeyKODMEOVYWOYQLL-UHFFFAOYSA-N
MW430.37 g/mol
LogP-1.33
Rot. Bonds12

About sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol

sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol (PubChem CID 11539227) has the molecular formula C14H35NNaO8P2+ and a molecular weight of 430.37 g/mol. Its IUPAC name is sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol.

Molecular Properties

Compound Namesodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol
PubChem CID11539227
Molecular FormulaC14H35NNaO8P2+
Molecular Weight430.37 g/mol
Exact Mass430.17
IUPAC Namesodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol
SMILESCCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O.CCCCCO.[Na+]
InChIInChI=1S/C9H23NO7P2.C5H12O.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;1-2-3-4-5-6;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);6H,2-5H2,1H3;/q;;+1
InChIKeyKODMEOVYWOYQLL-UHFFFAOYSA-N
XLogP-1.33
TPSA158.76 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 5-1.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate
CID 174522578
[1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid
CID 25230517
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-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
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
[1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid
CID 23051095
calcium;hydride;phosphoric acid;triacontan-1-ol
CID 175292657
sodium;dodecan-1-ol;hydride;phosphoric acid
CID 173189206
heptadecan-1-ol;phosphoric acid
CID 174616506

Frequently Asked Questions

What is the IUPAC name of sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol?
The IUPAC name of sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol (CID 11539227) is sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol.
What is the SMILES notation for sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol?
The canonical SMILES for sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol is CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O.CCCCCO.[Na+].
What is the InChIKey of sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol?
The InChIKey is KODMEOVYWOYQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23NO7P2.C5H12O.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;1-2-3-4-5-6;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);6H,2-5H2,1H3;/q;;+1.
What are the key properties of sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol?
sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol has a molecular weight of 430.37 g/mol, XLogP of -1.33, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol is sourced from PubChem (CID 11539227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).