[2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate

C17H27NO6P2 — CID 25023893

IUPAC[2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
SMILESCC(C)=CCC/C(C)=C/Cc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C17H27NO6P2/c1-14(2)6-4-7-15(3)9-10-16-8-5-11-18(12-16)13-17(25(19,20)21)26(22,23)24/h5-6,8-9,11-12,17H,4,7,10,13H2,1-3H3,(H3-,19,20,21,22,23,24)/b15-9+
InChIKeyOVTUNVFPRKDTNL-OQLLNIDSSA-N
MW403.35 g/mol
LogP2.26
Rot. Bonds9

About [2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate

[2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 25023893) has the molecular formula C17H27NO6P2 and a molecular weight of 403.35 g/mol. Its IUPAC name is [2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID25023893
Molecular FormulaC17H27NO6P2
Molecular Weight403.35 g/mol
Exact Mass403.13
IUPAC Name[2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
SMILESCC(C)=CCC/C(C)=C/Cc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C17H27NO6P2/c1-14(2)6-4-7-15(3)9-10-16-8-5-11-18(12-16)13-17(25(19,20)21)26(22,23)24/h5-6,8-9,11-12,17H,4,7,10,13H2,1-3H3,(H3-,19,20,21,22,23,24)/b15-9+
InChIKeyOVTUNVFPRKDTNL-OQLLNIDSSA-N
XLogP2.26
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate (CID 25023893) is [2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate is CC(C)=CCC/C(C)=C/Cc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of [2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is OVTUNVFPRKDTNL-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H27NO6P2/c1-14(2)6-4-7-15(3)9-10-16-8-5-11-18(12-16)13-17(25(19,20)21)26(22,23)24/h5-6,8-9,11-12,17H,4,7,10,13H2,1-3H3,(H3-,19,20,21,22,23,24)/b15-9+.
What are the key properties of [2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
[2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 403.35 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 25023893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).