(4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium

C7H20NO7P2S+ — CID 54473860

IUPAC(4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium
SMILESC[N+](C)(CS)CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H19NO7P2S/c1-8(2,6-18)5-3-4-7(9,16(10,11)12)17(13,14)15/h9H,3-6H2,1-2H3,(H4-,10,11,12,13,14,15,18)/p+1
InChIKeyXKELLFANRDPDIV-UHFFFAOYSA-O
MW324.25 g/mol
LogP-0.27
Rot. Bonds7

About (4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium

(4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium (PubChem CID 54473860) has the molecular formula C7H20NO7P2S+ and a molecular weight of 324.25 g/mol. Its IUPAC name is (4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium.

Molecular Properties

Compound Name(4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium
PubChem CID54473860
Molecular FormulaC7H20NO7P2S+
Molecular Weight324.25 g/mol
Exact Mass324.04
IUPAC Name(4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium
SMILESC[N+](C)(CS)CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H19NO7P2S/c1-8(2,6-18)5-3-4-7(9,16(10,11)12)17(13,14)15/h9H,3-6H2,1-2H3,(H4-,10,11,12,13,14,15,18)/p+1
InChIKeyXKELLFANRDPDIV-UHFFFAOYSA-O
XLogP-0.27
TPSA135.29 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

diethyl-(4-hydroxy-4,4-diphosphonobutyl)-(sulfanylmethyl)azanium chloride
CID 159749652
(10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium
CID 157356685
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
CID 22164393
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173035382
potassium;sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173273911
tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid
CID 102068584
[6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 167049994

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium?
The IUPAC name of (4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium (CID 54473860) is (4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium.
What is the SMILES notation for (4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium?
The canonical SMILES for (4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium is C[N+](C)(CS)CCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium?
The InChIKey is XKELLFANRDPDIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H19NO7P2S/c1-8(2,6-18)5-3-4-7(9,16(10,11)12)17(13,14)15/h9H,3-6H2,1-2H3,(H4-,10,11,12,13,14,15,18)/p+1.
What are the key properties of (4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium?
(4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium has a molecular weight of 324.25 g/mol, XLogP of -0.27, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium is sourced from PubChem (CID 54473860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).