[1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid

C15H35NO7P2 — CID 23051095

IUPAC[1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid
SMILESCCCCCCCCCN(C)C(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C15H35NO7P2/c1-4-5-6-7-8-9-10-13-16(3)14(2)11-12-15(17,24(18,19)20)25(21,22)23/h14,17H,4-13H2,1-3H3,(H2,18,19,20)(H2,21,22,23)
InChIKeyYXDDWGDPNRXNPE-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.84
Rot. Bonds14

About [1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid

[1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid (PubChem CID 23051095) has the molecular formula C15H35NO7P2 and a molecular weight of 403.39 g/mol. Its IUPAC name is [1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid
PubChem CID23051095
Molecular FormulaC15H35NO7P2
Molecular Weight403.39 g/mol
Exact Mass403.19
IUPAC Name[1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid
SMILESCCCCCCCCCN(C)C(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C15H35NO7P2/c1-4-5-6-7-8-9-10-13-16(3)14(2)11-12-15(17,24(18,19)20)25(21,22)23/h14,17H,4-13H2,1-3H3,(H2,18,19,20)(H2,21,22,23)
InChIKeyYXDDWGDPNRXNPE-UHFFFAOYSA-N
XLogP2.84
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.84
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-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
CID 54229980
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
N-dodecyl-N-methyltridecan-2-amine
CID 87784054
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
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
N-methyl-N-propan-2-yltridecan-1-amine
CID 88970420
1-[dodecyl(methyl)amino]propane-1,2-diol
CID 129203951
heptadecan-2-ylphosphonic acid
CID 86620819
N,N-dimethylheptadecan-1-amine;phosphoric acid;hydrobromide
CID 174790998
octan-2-ylphosphonic acid
CID 18365588
decan-2-ylphosphonic acid
CID 22076607

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid?
The IUPAC name of [1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid (CID 23051095) is [1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid is CCCCCCCCCN(C)C(C)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid?
The InChIKey is YXDDWGDPNRXNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H35NO7P2/c1-4-5-6-7-8-9-10-13-16(3)14(2)11-12-15(17,24(18,19)20)25(21,22)23/h14,17H,4-13H2,1-3H3,(H2,18,19,20)(H2,21,22,23).
What are the key properties of [1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid?
[1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid has a molecular weight of 403.39 g/mol, XLogP of 2.84, 14 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid is sourced from PubChem (CID 23051095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).