N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide

C35H65N2O+ — CID 11671338

IUPACN-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide
SMILESCCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCNC(=O)CCCCCCCCCCC
InChIInChI=1S/C35H64N2O/c1-5-7-9-11-13-15-16-17-19-20-22-24-26-34-31-32(3)30-33(4)37(34)29-28-36-35(38)27-25-23-21-18-14-12-10-8-6-2/h30-31H,5-29H2,1-4H3/p+1
InChIKeyKFLCGCBFVJEKHW-UHFFFAOYSA-O
MW529.92 g/mol
LogP9.87
Rot. Bonds26

About N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide

N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide (PubChem CID 11671338) has the molecular formula C35H65N2O+ and a molecular weight of 529.92 g/mol. Its IUPAC name is N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide
PubChem CID11671338
Molecular FormulaC35H65N2O+
Molecular Weight529.92 g/mol
Exact Mass529.51
IUPAC NameN-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide
SMILESCCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCNC(=O)CCCCCCCCCCC
InChIInChI=1S/C35H64N2O/c1-5-7-9-11-13-15-16-17-19-20-22-24-26-34-31-32(3)30-33(4)37(34)29-28-36-35(38)27-25-23-21-18-14-12-10-8-6-2/h30-31H,5-29H2,1-4H3/p+1
InChIKeyKFLCGCBFVJEKHW-UHFFFAOYSA-O
XLogP9.87
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.92
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride
CID 11671337
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
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-[3-(triacontanoylamino)propyl]triacontanamide
CID 89373214
N-nonyltridecanamide
CID 154228217

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide?
The IUPAC name of N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide (CID 11671338) is N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide.
What is the SMILES notation for N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide?
The canonical SMILES for N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide is CCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCNC(=O)CCCCCCCCCCC.
What is the InChIKey of N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide?
The InChIKey is KFLCGCBFVJEKHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H64N2O/c1-5-7-9-11-13-15-16-17-19-20-22-24-26-34-31-32(3)30-33(4)37(34)29-28-36-35(38)27-25-23-21-18-14-12-10-8-6-2/h30-31H,5-29H2,1-4H3/p+1.
What are the key properties of N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide?
N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide has a molecular weight of 529.92 g/mol, XLogP of 9.87, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide is sourced from PubChem (CID 11671338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).