(10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium

C13H32NO7P2+ — CID 157356685

IUPAC(10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium
SMILESC[N+](C)(C)CCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H31NO7P2/c1-14(2,3)12-10-8-6-4-5-7-9-11-13(15,22(16,17)18)23(19,20)21/h15H,4-12H2,1-3H3,(H3-,16,17,18,19,20,21)/p+1
InChIKeyXPHYQOYHJLRVIL-UHFFFAOYSA-O
MW376.35 g/mol
LogP1.81
Rot. Bonds12

About (10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium

(10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium (PubChem CID 157356685) has the molecular formula C13H32NO7P2+ and a molecular weight of 376.35 g/mol. Its IUPAC name is (10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium.

Molecular Properties

Compound Name(10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium
PubChem CID157356685
Molecular FormulaC13H32NO7P2+
Molecular Weight376.35 g/mol
Exact Mass376.16
IUPAC Name(10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium
SMILESC[N+](C)(C)CCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H31NO7P2/c1-14(2,3)12-10-8-6-4-5-7-9-11-13(15,22(16,17)18)23(19,20)21/h15H,4-12H2,1-3H3,(H3-,16,17,18,19,20,21)/p+1
InChIKeyXPHYQOYHJLRVIL-UHFFFAOYSA-O
XLogP1.81
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-Hydroxy-3-[methyl(nonyl)amino]-1-phosphonopropyl]phosphonic acid
CID 14011704
[1-Hydroxy-3-[nonyl(propyl)amino]-1-phosphonopropyl]phosphonic acid
CID 14011709
[1-Hydroxy-3-[nonyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
CID 14011710
(2-Hydroxy-2-phosphonoicosyl)-trimethylazanium
CID 18186217
(2-Hydroxy-2-phosphonooctadecyl)-trimethylazanium
CID 21217183
(2-Hydroxy-2-phosphonodocosyl)-trimethylazanium
CID 21804871
(2-Hydroxy-2-phosphonotetradecyl)-trimethylazanium
CID 21903960
(2-Hydroxy-2-phosphonoundecyl)-trimethylazanium
CID 21903968
(2-Hydroxy-2-phosphonododecyl)-trimethylazanium
CID 21903985
(2-Hydroxy-2-phosphonodecyl)-trimethylazanium
CID 21903988
[1-Hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid
CID 23051095
(2-Hydroxy-2-phosphonoheptadecyl)-trimethylazanium
CID 23077867

Frequently Asked Questions

What is the IUPAC name of (10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium?
The IUPAC name of (10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium (CID 157356685) is (10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium.
What is the SMILES notation for (10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium?
The canonical SMILES for (10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium is C[N+](C)(C)CCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium?
The InChIKey is XPHYQOYHJLRVIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H31NO7P2/c1-14(2,3)12-10-8-6-4-5-7-9-11-13(15,22(16,17)18)23(19,20)21/h15H,4-12H2,1-3H3,(H3-,16,17,18,19,20,21)/p+1.
What are the key properties of (10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium?
(10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium has a molecular weight of 376.35 g/mol, XLogP of 1.81, 12 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium is sourced from PubChem (CID 157356685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).