[hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium

C12H16NO7P2+ — CID 5276548

IUPAC[hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium
SMILESO=P(O)(O)C(O)([NH2+]Cc1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C12H15NO7P2/c14-12(21(15,16)17,22(18,19)20)13-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,13-14H,8H2,(H2,15,16,17)(H2,18,19,20)/p+1
InChIKeyLJXYCEVUUHTVGD-UHFFFAOYSA-O
MW348.21 g/mol
LogP-0.14
Rot. Bonds5

About [hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium

[hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium (PubChem CID 5276548) has the molecular formula C12H16NO7P2+ and a molecular weight of 348.21 g/mol. Its IUPAC name is [hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium.

Molecular Properties

Compound Name[hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium
PubChem CID5276548
Molecular FormulaC12H16NO7P2+
Molecular Weight348.21 g/mol
Exact Mass348.04
IUPAC Name[hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium
SMILESO=P(O)(O)C(O)([NH2+]Cc1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C12H15NO7P2/c14-12(21(15,16)17,22(18,19)20)13-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,13-14H,8H2,(H2,15,16,17)(H2,18,19,20)/p+1
InChIKeyLJXYCEVUUHTVGD-UHFFFAOYSA-O
XLogP-0.14
TPSA151.90 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.21
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(naphthalen-1-ylmethyl)azanium
CID 4663788
[2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid
CID 88666663
naphthalen-1-ylphosphonic acid;dihydrochloride
CID 175207516
bis(naphthalen-1-ol);phosphoric acid
CID 174499172
naphthalen-1-ylmethyl-[2-[2-[2-(naphthalen-1-ylmethylazaniumyl)ethylazaniumyl]ethylazaniumyl]ethyl]azanium tetrachloride
CID 11766965
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
disodium;naphthalen-1-ylmethyl-dioxido-oxo-λ5-phosphane
CID 172839887
dialuminum;tris(naphthalen-1-ylmethyl-dioxido-oxo-λ5-phosphane)
CID 159960659
N-(2-hydroxy-2-methylpropyl)-2-naphthalen-1-ylacetamide
CID 65110602
azane;1-ethylnaphthalene
CID 19048185
sodium;hydride;naphthalen-1-ol;phosphoric acid
CID 174705460

Frequently Asked Questions

What is the IUPAC name of [hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium?
The IUPAC name of [hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium (CID 5276548) is [hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium.
What is the SMILES notation for [hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium?
The canonical SMILES for [hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium is O=P(O)(O)C(O)([NH2+]Cc1cccc2ccccc12)P(=O)(O)O.
What is the InChIKey of [hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium?
The InChIKey is LJXYCEVUUHTVGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15NO7P2/c14-12(21(15,16)17,22(18,19)20)13-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,13-14H,8H2,(H2,15,16,17)(H2,18,19,20)/p+1.
What are the key properties of [hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium?
[hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium has a molecular weight of 348.21 g/mol, XLogP of -0.14, 5 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(diphosphono)methyl]-(naphthalen-1-ylmethyl)azanium is sourced from PubChem (CID 5276548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).