3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate

C48H87F12N3P2 — CID 11665220

IUPAC3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate
SMILESCCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCCNCCC[n+]1c(C)cc(C)cc1CCCCCCCCCCCCCC.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C48H87N3.2F6P/c1-7-9-11-13-15-17-19-21-23-25-27-29-33-47-41-43(3)39-45(5)50(47)37-31-35-49-36-32-38-51-46(6)40-44(4)42-48(51)34-30-28-26-24-22-20-18-16-14-12-10-8-2;2*1-7(2,3,4,5)6/h39-42,49H,7-38H2,1-6H3;;/q+2;2*-1
InChIKeyFDQUTFKBCMYFPA-UHFFFAOYSA-N
MW996.17 g/mol
LogP19.82
Rot. Bonds34

About 3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate

3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate (PubChem CID 11665220) has the molecular formula C48H87F12N3P2 and a molecular weight of 996.17 g/mol. Its IUPAC name is 3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate.

Molecular Properties

Compound Name3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate
PubChem CID11665220
Molecular FormulaC48H87F12N3P2
Molecular Weight996.17 g/mol
Exact Mass995.62
IUPAC Name3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate
SMILESCCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCCNCCC[n+]1c(C)cc(C)cc1CCCCCCCCCCCCCC.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C48H87N3.2F6P/c1-7-9-11-13-15-17-19-21-23-25-27-29-33-47-41-43(3)39-45(5)50(47)37-31-35-49-36-32-38-51-46(6)40-44(4)42-48(51)34-30-28-26-24-22-20-18-16-14-12-10-8-2;2*1-7(2,3,4,5)6/h39-42,49H,7-38H2,1-6H3;;/q+2;2*-1
InChIKeyFDQUTFKBCMYFPA-UHFFFAOYSA-N
XLogP19.82
TPSA19.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.17
LogP ≤ 519.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

Analyze 3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol
CID 11584309
N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide
CID 11671338
N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride
CID 11671337
2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate
CID 11520446
2,4,6-trimethyl-1-[10-(2,4,6-trimethylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 135391858
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate
CID 11712684
2-heptadecyl-4,6-dimethylpyrylium hexafluorophosphate
CID 11712915
1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium
CID 19887255
N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate
CID 175750121
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate?
The IUPAC name of 3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate (CID 11665220) is 3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate.
What is the SMILES notation for 3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate?
The canonical SMILES for 3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate is CCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCCNCCC[n+]1c(C)cc(C)cc1CCCCCCCCCCCCCC.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate?
The InChIKey is FDQUTFKBCMYFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H87N3.2F6P/c1-7-9-11-13-15-17-19-21-23-25-27-29-33-47-41-43(3)39-45(5)50(47)37-31-35-49-36-32-38-51-46(6)40-44(4)42-48(51)34-30-28-26-24-22-20-18-16-14-12-10-8-2;2*1-7(2,3,4,5)6/h39-42,49H,7-38H2,1-6H3;;/q+2;2*-1.
What are the key properties of 3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate?
3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate has a molecular weight of 996.17 g/mol, XLogP of 19.82, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate is sourced from PubChem (CID 11665220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).