[[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid

C15H22N2O12P4 — CID 118707094

IUPAC[[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ccc(Cc2ccc(NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C15H22N2O12P4/c18-30(19,20)14(31(21,22)23)16-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)17-15(32(24,25)26)33(27,28)29/h1-8,14-17H,9H2,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)
InChIKeyZHHTYWAXFJQRRM-UHFFFAOYSA-N
MW546.24 g/mol
LogP1.38
Rot. Bonds10

About [[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid

[[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid (PubChem CID 118707094) has the molecular formula C15H22N2O12P4 and a molecular weight of 546.24 g/mol. Its IUPAC name is [[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid
PubChem CID118707094
Molecular FormulaC15H22N2O12P4
Molecular Weight546.24 g/mol
Exact Mass546.01
IUPAC Name[[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ccc(Cc2ccc(NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C15H22N2O12P4/c18-30(19,20)14(31(21,22)23)16-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)17-15(32(24,25)26)33(27,28)29/h1-8,14-17H,9H2,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)
InChIKeyZHHTYWAXFJQRRM-UHFFFAOYSA-N
XLogP1.38
TPSA254.18 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.24
LogP ≤ 51.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(4-heptylanilino)-phosphonomethyl]phosphonic acid
CID 5277463
[phosphono-(pyridin-4-ylamino)methyl]phosphonic acid
CID 13323581
[4-(methylamino)phenyl]methylphosphonic acid
CID 70930648
[[(6-methoxy-3-pyridinyl)amino]-phosphonomethyl]phosphonic acid
CID 11716344
[(3-phenylanilino)-phosphonomethyl]phosphonic acid
CID 5277466
benzylbenzene;phosphoric acid
CID 161249494
4-benzyl-N-propan-2-ylaniline
CID 22888879
1-(4-benzylanilino)propan-1-ol
CID 141374404
N-methyl-4-[[4-(methylamino)phenyl]methyl]aniline
CID 15735
carbanide;[4-[[4-(oxomethylamino)phenyl]methyl]anilino]methanone;bis(yttrium)
CID 140785584
[(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid
CID 42948670
2-ethyl-N-[4-[[4-(2-ethylbutanoylamino)phenyl]methyl]phenyl]butanamide
CID 2165509

Frequently Asked Questions

What is the IUPAC name of [[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid (CID 118707094) is [[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1ccc(Cc2ccc(NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1)P(=O)(O)O.
What is the InChIKey of [[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid?
The InChIKey is ZHHTYWAXFJQRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O12P4/c18-30(19,20)14(31(21,22)23)16-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)17-15(32(24,25)26)33(27,28)29/h1-8,14-17H,9H2,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29).
What are the key properties of [[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid?
[[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid has a molecular weight of 546.24 g/mol, XLogP of 1.38, 10 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 118707094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).