[[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid

C12H18N2O12P4 — CID 71528946

IUPAC[[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cccc2c(NC(P(=O)(O)O)P(=O)(O)O)cccc12)P(=O)(O)O
InChIInChI=1S/C12H18N2O12P4/c15-27(16,17)11(28(18,19)20)13-9-5-1-3-7-8(9)4-2-6-10(7)14-12(29(21,22)23)30(24,25)26/h1-6,11-14H,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)
InChIKeyCAMMZUPTZBEGGL-UHFFFAOYSA-N
MW506.17 g/mol
LogP0.94
Rot. Bonds8

About [[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid

[[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 71528946) has the molecular formula C12H18N2O12P4 and a molecular weight of 506.17 g/mol. Its IUPAC name is [[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid
PubChem CID71528946
Molecular FormulaC12H18N2O12P4
Molecular Weight506.17 g/mol
Exact Mass505.98
IUPAC Name[[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cccc2c(NC(P(=O)(O)O)P(=O)(O)O)cccc12)P(=O)(O)O
InChIInChI=1S/C12H18N2O12P4/c15-27(16,17)11(28(18,19)20)13-9-5-1-3-7-8(9)4-2-6-10(7)14-12(29(21,22)23)30(24,25)26/h1-6,11-14H,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)
InChIKeyCAMMZUPTZBEGGL-UHFFFAOYSA-N
XLogP0.94
TPSA254.18 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.17
LogP ≤ 50.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3-phenylanilino)-phosphonomethyl]phosphonic acid
CID 5277466
[phosphono-(pyridin-4-ylamino)methyl]phosphonic acid
CID 13323581
[[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid
CID 118707094
[phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid
CID 19992057
[(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid
CID 87605187
[5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
CID 102099727
5-[1-(4-iodophenyl)ethylamino]naphthalen-1-ol
CID 43790452
[[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid
CID 71583207
3-[[5-[(2,3-dioxidobenzoyl)amino]naphthalen-1-yl]carbamoyl]benzene-1,2-diolate
CID 102515679
[[(4-phenyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid
CID 54669881
[benzenesulfonamido(phosphono)methyl]phosphonic acid
CID 10068042
[hydroxy(phosphonooxy)phosphoryl]oxy-N-(5-methylnaphthalen-1-yl)phosphonamidic acid
CID 161093480

Frequently Asked Questions

What is the IUPAC name of [[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid (CID 71528946) is [[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1cccc2c(NC(P(=O)(O)O)P(=O)(O)O)cccc12)P(=O)(O)O.
What is the InChIKey of [[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is CAMMZUPTZBEGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O12P4/c15-27(16,17)11(28(18,19)20)13-9-5-1-3-7-8(9)4-2-6-10(7)14-12(29(21,22)23)30(24,25)26/h1-6,11-14H,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26).
What are the key properties of [[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid?
[[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 506.17 g/mol, XLogP of 0.94, 8 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 71528946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).