[2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid

C21H41N2O6P2+ — CID 25115321

IUPAC[2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCCCCCN(C)Cc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C21H40N2O6P2/c1-3-4-5-6-7-8-9-10-11-12-15-22(2)17-20-14-13-16-23(18-20)19-21(30(24,25)26)31(27,28)29/h13-14,16,18,21H,3-12,15,17,19H2,1-2H3,(H3-,24,25,26,27,28,29)/p+1
InChIKeyGEGUTMPYSDJYNK-UHFFFAOYSA-O
MW479.52 g/mol
LogP4.01
Rot. Bonds17

About [2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid

[2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid (PubChem CID 25115321) has the molecular formula C21H41N2O6P2+ and a molecular weight of 479.52 g/mol. Its IUPAC name is [2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
PubChem CID25115321
Molecular FormulaC21H41N2O6P2+
Molecular Weight479.52 g/mol
Exact Mass479.24
IUPAC Name[2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCCCCCN(C)Cc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C21H40N2O6P2/c1-3-4-5-6-7-8-9-10-11-12-15-22(2)17-20-14-13-16-23(18-20)19-21(30(24,25)26)31(27,28)29/h13-14,16,18,21H,3-12,15,17,19H2,1-2H3,(H3-,24,25,26,27,28,29)/p+1
InChIKeyGEGUTMPYSDJYNK-UHFFFAOYSA-O
XLogP4.01
TPSA122.18 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.01
H-Bond Donors ≤ 54
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_1', 'substructure': 'N/A'}

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Related Compounds

[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid
CID 155540957
[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 25023877
[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 11544615
[2-[3-(decylamino)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
CID 25023876
[2-[methyl(octyl)amino]-1-phosphonoethyl]phosphonic acid
CID 53321690
1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine
CID 155605895
[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid
CID 71624437
[2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 71624439
N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine
CID 123413364
(1-tetradecylpyridin-1-ium-3-yl)methanol
CID 11760839
N-methyl-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 71201517
1-ethyl-3-hexylpyridin-1-ium
CID 69392569

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid (CID 25115321) is [2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid is CCCCCCCCCCCCN(C)Cc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
The InChIKey is GEGUTMPYSDJYNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H40N2O6P2/c1-3-4-5-6-7-8-9-10-11-12-15-22(2)17-20-14-13-16-23(18-20)19-21(30(24,25)26)31(27,28)29/h13-14,16,18,21H,3-12,15,17,19H2,1-2H3,(H3-,24,25,26,27,28,29)/p+1.
What are the key properties of [2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
[2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid has a molecular weight of 479.52 g/mol, XLogP of 4.01, 17 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[dodecyl(methyl)amino]methyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 25115321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).