[1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid

C14H25NO8P2 — CID 11003818

IUPAC[1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid
SMILESCc1cccc(OCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C14H25NO8P2/c1-12-5-3-6-13(11-12)23-10-4-8-15(2)9-7-14(16,24(17,18)19)25(20,21)22/h3,5-6,11,16H,4,7-10H2,1-2H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyVKCKEACFQGUUMQ-UHFFFAOYSA-N
MW397.30 g/mol
LogP1.09
Rot. Bonds10

About [1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid

[1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid (PubChem CID 11003818) has the molecular formula C14H25NO8P2 and a molecular weight of 397.30 g/mol. Its IUPAC name is [1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid
PubChem CID11003818
Molecular FormulaC14H25NO8P2
Molecular Weight397.30 g/mol
Exact Mass397.11
IUPAC Name[1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid
SMILESCc1cccc(OCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C14H25NO8P2/c1-12-5-3-6-13(11-12)23-10-4-8-15(2)9-7-14(16,24(17,18)19)25(20,21)22/h3,5-6,11,16H,4,7-10H2,1-2H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyVKCKEACFQGUUMQ-UHFFFAOYSA-N
XLogP1.09
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 51.09
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid (CID 11003818) is [1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid is Cc1cccc(OCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is VKCKEACFQGUUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO8P2/c1-12-5-3-6-13(11-12)23-10-4-8-15(2)9-7-14(16,24(17,18)19)25(20,21)22/h3,5-6,11,16H,4,7-10H2,1-2H3,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 397.30 g/mol, XLogP of 1.09, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 11003818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).