[1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid

C10H24NO6P2+ — CID 23193119

IUPAC[1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid
SMILESCC1CCC(CC(P(=O)(O)O)P(=O)(O)O)[N+](C)(C)C1
InChIInChI=1S/C10H23NO6P2/c1-8-4-5-9(11(2,3)7-8)6-10(18(12,13)14)19(15,16)17/h8-10H,4-7H2,1-3H3,(H3-,12,13,14,15,16,17)/p+1
InChIKeyNWFSYXGUJUOVIF-UHFFFAOYSA-O
MW316.25 g/mol
LogP0.93
Rot. Bonds4

About [1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid

[1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid (PubChem CID 23193119) has the molecular formula C10H24NO6P2+ and a molecular weight of 316.25 g/mol. Its IUPAC name is [1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid
PubChem CID23193119
Molecular FormulaC10H24NO6P2+
Molecular Weight316.25 g/mol
Exact Mass316.11
IUPAC Name[1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid
SMILESCC1CCC(CC(P(=O)(O)O)P(=O)(O)O)[N+](C)(C)C1
InChIInChI=1S/C10H23NO6P2/c1-8-4-5-9(11(2,3)7-8)6-10(18(12,13)14)19(15,16)17/h8-10H,4-7H2,1-3H3,(H3-,12,13,14,15,16,17)/p+1
InChIKeyNWFSYXGUJUOVIF-UHFFFAOYSA-O
XLogP0.93
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175948517

Frequently Asked Questions

What is the IUPAC name of [1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid?
The IUPAC name of [1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid (CID 23193119) is [1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid.
What is the SMILES notation for [1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid?
The canonical SMILES for [1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid is CC1CCC(CC(P(=O)(O)O)P(=O)(O)O)[N+](C)(C)C1.
What is the InChIKey of [1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid?
The InChIKey is NWFSYXGUJUOVIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H23NO6P2/c1-8-4-5-9(11(2,3)7-8)6-10(18(12,13)14)19(15,16)17/h8-10H,4-7H2,1-3H3,(H3-,12,13,14,15,16,17)/p+1.
What are the key properties of [1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid?
[1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid has a molecular weight of 316.25 g/mol, XLogP of 0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid is sourced from PubChem (CID 23193119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).