tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid

C12H26Na4O14P4 — CID 102068584

IUPACtetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid
SMILESO=P([O-])([O-])C(O)(CCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H30O14P4.4Na/c13-11(27(15,16)17,28(18,19)20)9-7-5-3-1-2-4-6-8-10-12(14,29(21,22)23)30(24,25)26;;;;/h13-14H,1-10H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26);;;;/q;4*+1/p-4
InChIKeyDJLSMHUWHPJMML-UHFFFAOYSA-J
MW610.18 g/mol
LogP-13.62
Rot. Bonds15

About tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid

tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid (PubChem CID 102068584) has the molecular formula C12H26Na4O14P4 and a molecular weight of 610.18 g/mol. Its IUPAC name is tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid.

Molecular Properties

Compound Nametetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid
PubChem CID102068584
Molecular FormulaC12H26Na4O14P4
Molecular Weight610.18 g/mol
Exact Mass609.99
IUPAC Nametetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid
SMILESO=P([O-])([O-])C(O)(CCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H30O14P4.4Na/c13-11(27(15,16)17,28(18,19)20)9-7-5-3-1-2-4-6-8-10-12(14,29(21,22)23)30(24,25)26;;;;/h13-14H,1-10H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26);;;;/q;4*+1/p-4
InChIKeyDJLSMHUWHPJMML-UHFFFAOYSA-J
XLogP-13.62
TPSA281.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.18
LogP ≤ 5-13.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate
CID 173068909
carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)
CID 158889526
(4-hydroxy-4,4-diphosphonatobutyl)azanium
CID 7048550
disodium;(1-hydroxy-1-phosphonatopropyl)phosphonic acid
CID 133053613
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445
5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid
CID 19091195
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
(10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium
CID 157356685

Frequently Asked Questions

What is the IUPAC name of tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid?
The IUPAC name of tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid (CID 102068584) is tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid.
What is the SMILES notation for tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid?
The canonical SMILES for tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid is O=P([O-])([O-])C(O)(CCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid?
The InChIKey is DJLSMHUWHPJMML-UHFFFAOYSA-J. The full InChI is InChI=1S/C12H30O14P4.4Na/c13-11(27(15,16)17,28(18,19)20)9-7-5-3-1-2-4-6-8-10-12(14,29(21,22)23)30(24,25)26;;;;/h13-14H,1-10H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid?
tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid has a molecular weight of 610.18 g/mol, XLogP of -13.62, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid is sourced from PubChem (CID 102068584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).