[[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid

C20H37NO6P2 — CID 21278710

IUPAC[[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid
SMILESCCCCCCCCCCCCc1ccc(CNC(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C20H37NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)17-21-20(28(22,23)24)29(25,26)27/h13-16,20-21H,2-12,17H2,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyUKRRYIIVPFPTRX-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.88
Rot. Bonds16

About [[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid

[[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid (PubChem CID 21278710) has the molecular formula C20H37NO6P2 and a molecular weight of 449.47 g/mol. Its IUPAC name is [[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid
PubChem CID21278710
Molecular FormulaC20H37NO6P2
Molecular Weight449.47 g/mol
Exact Mass449.21
IUPAC Name[[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid
SMILESCCCCCCCCCCCCc1ccc(CNC(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C20H37NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)17-21-20(28(22,23)24)29(25,26)27/h13-16,20-21H,2-12,17H2,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyUKRRYIIVPFPTRX-UHFFFAOYSA-N
XLogP4.88
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

[(4-heptylanilino)-phosphonomethyl]phosphonic acid
CID 5277463
[2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid
CID 59691795
1-hydroxyethyl-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid
CID 59691756
tris(4-nonylphenol);phosphoric acid
CID 71361187
(4-pentadecylphenyl)phosphonic acid
CID 68995736
[3-amino-7-(4-hexylphenyl)heptyl]phosphonic acid
CID 10150154
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
1-butyl-4-nonylbenzene
CID 59545302
[[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid
CID 135220945
1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
CID 101073321
N-methyl-1-(4-octylphenyl)methanamine;hydrochloride
CID 173405325
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine
CID 142267456

Frequently Asked Questions

What is the IUPAC name of [[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid (CID 21278710) is [[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid is CCCCCCCCCCCCc1ccc(CNC(P(=O)(O)O)P(=O)(O)O)cc1.
What is the InChIKey of [[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid?
The InChIKey is UKRRYIIVPFPTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)17-21-20(28(22,23)24)29(25,26)27/h13-16,20-21H,2-12,17H2,1H3,(H2,22,23,24)(H2,25,26,27).
What are the key properties of [[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid?
[[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid has a molecular weight of 449.47 g/mol, XLogP of 4.88, 16 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 21278710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).