(3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium

C9H24NO7P2+ — CID 5276538

IUPAC(3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium
SMILESCCCCC[NH+](C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/p+1
InChIKeyMPBVHIBUJCELCL-UHFFFAOYSA-O
MW320.24 g/mol
LogP-0.92
Rot. Bonds9

About (3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium

(3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium (PubChem CID 5276538) has the molecular formula C9H24NO7P2+ and a molecular weight of 320.24 g/mol. Its IUPAC name is (3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium.

Molecular Properties

Compound Name(3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium
PubChem CID5276538
Molecular FormulaC9H24NO7P2+
Molecular Weight320.24 g/mol
Exact Mass320.10
IUPAC Name(3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium
SMILESCCCCC[NH+](C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/p+1
InChIKeyMPBVHIBUJCELCL-UHFFFAOYSA-O
XLogP-0.92
TPSA139.73 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.24
LogP ≤ 5-0.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium?
The IUPAC name of (3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium (CID 5276538) is (3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium.
What is the SMILES notation for (3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium?
The canonical SMILES for (3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium is CCCCC[NH+](C)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium?
The InChIKey is MPBVHIBUJCELCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/p+1.
What are the key properties of (3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium?
(3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium has a molecular weight of 320.24 g/mol, XLogP of -0.92, 9 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3,3-diphosphonopropyl)-methyl-pentylazanium is sourced from PubChem (CID 5276538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).