[1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid

C9H23NO7P2 — CID 54229980

IUPAC[1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCCCCCN(C)C(C)C(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H23NO7P2/c1-4-5-6-7-10(3)8(2)9(11,18(12,13)14)19(15,16)17/h8,11H,4-7H2,1-3H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyQIOGTJHHFAXAQR-UHFFFAOYSA-N
MW319.23 g/mol
LogP0.50
Rot. Bonds8

About [1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid

[1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid (PubChem CID 54229980) has the molecular formula C9H23NO7P2 and a molecular weight of 319.23 g/mol. Its IUPAC name is [1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
PubChem CID54229980
Molecular FormulaC9H23NO7P2
Molecular Weight319.23 g/mol
Exact Mass319.09
IUPAC Name[1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCCCCCN(C)C(C)C(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H23NO7P2/c1-4-5-6-7-10(3)8(2)9(11,18(12,13)14)19(15,16)17/h8,11H,4-7H2,1-3H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyQIOGTJHHFAXAQR-UHFFFAOYSA-N
XLogP0.50
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

[1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid
CID 23051095
N-methyl-N-propan-2-yltridecan-1-amine
CID 88970420
1-[dodecyl(methyl)amino]propane-1,2-diol
CID 129203951
N,N-dimethylheptadecan-1-amine;phosphoric acid;hydrobromide
CID 174790998
3-[methyl(pentyl)amino]butanoic acid
CID 43537465
formic acid;N-methyl-N-propan-2-ylhexan-1-amine
CID 169177535
1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid
CID 88660637
ethane;N-methyl-N-propan-2-yldodecan-1-amine
CID 142585410
1-[methyl(pentyl)amino]propan-1-ol
CID 87216398
1-amino-2-methyl-4-[methyl(pentyl)amino]pentan-2-ol
CID 64820212
sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol
CID 11539227
N-dodecyl-N-methyltridecan-2-amine
CID 87784054

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid (CID 54229980) is [1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid is CCCCCN(C)C(C)C(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is QIOGTJHHFAXAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23NO7P2/c1-4-5-6-7-10(3)8(2)9(11,18(12,13)14)19(15,16)17/h8,11H,4-7H2,1-3H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 319.23 g/mol, XLogP of 0.50, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 54229980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).