1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium

C41H79NO3P+ — CID 25105459

IUPAC1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCOP(=O)(Cc1cc[n+](C)cc1)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C41H79NO3P/c1-8-9-10-11-12-13-14-15-16-17-18-19-34-44-46(43,36-41-29-32-42(7)33-30-41)45-35-31-40(6)28-22-27-39(5)26-21-25-38(4)24-20-23-37(2)3/h29-30,32-33,37-40H,8-28,31,34-36H2,1-7H3/q+1
InChIKeyJAYFOLCFUBCDNY-UHFFFAOYSA-N
MW665.06 g/mol
LogP13.40
Rot. Bonds32

About 1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium

1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium (PubChem CID 25105459) has the molecular formula C41H79NO3P+ and a molecular weight of 665.06 g/mol. Its IUPAC name is 1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium
PubChem CID25105459
Molecular FormulaC41H79NO3P+
Molecular Weight665.06 g/mol
Exact Mass664.58
IUPAC Name1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCOP(=O)(Cc1cc[n+](C)cc1)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C41H79NO3P/c1-8-9-10-11-12-13-14-15-16-17-18-19-34-44-46(43,36-41-29-32-42(7)33-30-41)45-35-31-40(6)28-22-27-39(5)26-21-25-38(4)24-20-23-37(2)3/h29-30,32-33,37-40H,8-28,31,34-36H2,1-7H3/q+1
InChIKeyJAYFOLCFUBCDNY-UHFFFAOYSA-N
XLogP13.40
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.06
LogP ≤ 513.40
H-Bond Donors ≤ 50
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

4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride
CID 25105456
1,4-bis(dibutoxyphosphorylmethyl)benzene
CID 101243552
4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium
CID 25105250
1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium
CID 25105388
1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane
CID 91716270
tris(3,7,11-trimethyldodecyl) phosphate
CID 54444487
azane;bis(4-methylpentyl) octadecyl phosphate
CID 175249192
[4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate
CID 139882304
1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol
CID 176937133
2,6-dimethyltriacontane
CID 526581
2,6-dimethylicosane
CID 54262109
2,6,10-trimethyldocosane
CID 175986851

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium?
The IUPAC name of 1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium (CID 25105459) is 1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium is CCCCCCCCCCCCCCOP(=O)(Cc1cc[n+](C)cc1)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium?
The InChIKey is JAYFOLCFUBCDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79NO3P/c1-8-9-10-11-12-13-14-15-16-17-18-19-34-44-46(43,36-41-29-32-42(7)33-30-41)45-35-31-40(6)28-22-27-39(5)26-21-25-38(4)24-20-23-37(2)3/h29-30,32-33,37-40H,8-28,31,34-36H2,1-7H3/q+1.
What are the key properties of 1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium?
1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium has a molecular weight of 665.06 g/mol, XLogP of 13.40, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium is sourced from PubChem (CID 25105459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).