disodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid

C12H28Na2O7P2 — CID 175194204

IUPACdisodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid
SMILESCC1(C)CC(CC(O)(P(=O)(O)O)P(=O)(O)O)CC(C)(C)C1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C12H26O7P2.2Na.2H/c1-10(2)5-9(6-11(3,4)8-10)7-12(13,20(14,15)16)21(17,18)19;;;;/h9,13H,5-8H2,1-4H3,(H2,14,15,16)(H2,17,18,19);;;;/q;2*+1;2*-1
InChIKeyBBQHEDIGHCLQIF-UHFFFAOYSA-N
MW392.28 g/mol
LogP-3.54
Rot. Bonds4

About disodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid

disodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid (PubChem CID 175194204) has the molecular formula C12H28Na2O7P2 and a molecular weight of 392.28 g/mol. Its IUPAC name is disodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid.

Molecular Properties

Compound Namedisodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid
PubChem CID175194204
Molecular FormulaC12H28Na2O7P2
Molecular Weight392.28 g/mol
Exact Mass392.11
IUPAC Namedisodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid
SMILESCC1(C)CC(CC(O)(P(=O)(O)O)P(=O)(O)O)CC(C)(C)C1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C12H26O7P2.2Na.2H/c1-10(2)5-9(6-11(3,4)8-10)7-12(13,20(14,15)16)21(17,18)19;;;;/h9,13H,5-8H2,1-4H3,(H2,14,15,16)(H2,17,18,19);;;;/q;2*+1;2*-1
InChIKeyBBQHEDIGHCLQIF-UHFFFAOYSA-N
XLogP-3.54
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 5-3.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

disodium;[1-hydroxy-1-phosphonato-2-(3,3,4,4-tetramethylcyclopentyl)ethyl]phosphonic acid
CID 169424489
[2-[(1R,3S)-3-fluorocyclopentyl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 135389665
(3,3-dimethylcyclohexyl)methanol
CID 14034040
trisodium;hydride;(1-hydroxy-1-phosphonoethyl)phosphonic acid
CID 173043131
disodium;(1-hydroxy-1-phosphonatopropyl)phosphonic acid
CID 133053613
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173035382
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
CID 22164393
(2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium
CID 16750060
[2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 10955930
ethylphosphonic acid;(1-hydroxy-1-phosphonopropyl)phosphonic acid
CID 162206462
methanamine;3,3,5,5-tetramethylcyclohexan-1-amine
CID 144937485

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid?
The IUPAC name of disodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid (CID 175194204) is disodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid.
What is the SMILES notation for disodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid?
The canonical SMILES for disodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid is CC1(C)CC(CC(O)(P(=O)(O)O)P(=O)(O)O)CC(C)(C)C1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid?
The InChIKey is BBQHEDIGHCLQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O7P2.2Na.2H/c1-10(2)5-9(6-11(3,4)8-10)7-12(13,20(14,15)16)21(17,18)19;;;;/h9,13H,5-8H2,1-4H3,(H2,14,15,16)(H2,17,18,19);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid?
disodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid has a molecular weight of 392.28 g/mol, XLogP of -3.54, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;[1-hydroxy-1-phosphono-2-(3,3,5,5-tetramethylcyclohexyl)ethyl]phosphonic acid is sourced from PubChem (CID 175194204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).