6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid

C19H30NO5P — CID 160756804

IUPAC6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid
SMILESCNC(=O)C(=O)CCCCc1ccccc1CCCCCCP(=O)(O)O
InChIInChI=1S/C19H30NO5P/c1-20-19(22)18(21)14-8-7-13-17-12-6-5-11-16(17)10-4-2-3-9-15-26(23,24)25/h5-6,11-12H,2-4,7-10,13-15H2,1H3,(H,20,22)(H2,23,24,25)
InChIKeyIGNGYQGNKNHFKM-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.00
Rot. Bonds13

About 6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid

6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid (PubChem CID 160756804) has the molecular formula C19H30NO5P and a molecular weight of 383.43 g/mol. Its IUPAC name is 6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid.

Molecular Properties

Compound Name6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid
PubChem CID160756804
Molecular FormulaC19H30NO5P
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid
SMILESCNC(=O)C(=O)CCCCc1ccccc1CCCCCCP(=O)(O)O
InChIInChI=1S/C19H30NO5P/c1-20-19(22)18(21)14-8-7-13-17-12-6-5-11-16(17)10-4-2-3-9-15-26(23,24)25/h5-6,11-12H,2-4,7-10,13-15H2,1H3,(H,20,22)(H2,23,24,25)
InChIKeyIGNGYQGNKNHFKM-UHFFFAOYSA-N
XLogP3.00
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid?
The IUPAC name of 6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid (CID 160756804) is 6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid.
What is the SMILES notation for 6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid?
The canonical SMILES for 6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid is CNC(=O)C(=O)CCCCc1ccccc1CCCCCCP(=O)(O)O.
What is the InChIKey of 6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid?
The InChIKey is IGNGYQGNKNHFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NO5P/c1-20-19(22)18(21)14-8-7-13-17-12-6-5-11-16(17)10-4-2-3-9-15-26(23,24)25/h5-6,11-12H,2-4,7-10,13-15H2,1H3,(H,20,22)(H2,23,24,25).
What are the key properties of 6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid?
6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid has a molecular weight of 383.43 g/mol, XLogP of 3.00, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid is sourced from PubChem (CID 160756804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).