5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate

C26H49F3N2O3S — CID 155092692

IUPAC5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCC[N+]12CCCCCC1=NCCC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H49N2.CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-27-23-18-15-16-20-25(27)26-21-19-24-27;2-1(3,4)8(5,6)7/h2-24H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyNDBXZFRWUKLKMY-UHFFFAOYSA-M
MW526.75 g/mol
LogP7.71
Rot. Bonds15

About 5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate

5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate (PubChem CID 155092692) has the molecular formula C26H49F3N2O3S and a molecular weight of 526.75 g/mol. Its IUPAC name is 5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate
PubChem CID155092692
Molecular FormulaC26H49F3N2O3S
Molecular Weight526.75 g/mol
Exact Mass526.34
IUPAC Name5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCC[N+]12CCCCCC1=NCCC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H49N2.CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-27-23-18-15-16-20-25(27)26-21-19-24-27;2-1(3,4)8(5,6)7/h2-24H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyNDBXZFRWUKLKMY-UHFFFAOYSA-M
XLogP7.71
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615902
1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615409
1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate
CID 10324234
1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615609
1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
CID 171570745
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171571230
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium
CID 141351001
bis(2-(1-dodecylpiperidin-1-ium-1-yl)ethyl-triethoxysilane);sulfate
CID 140926605
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485

Frequently Asked Questions

What is the IUPAC name of 5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate (CID 155092692) is 5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate is CCCCCCCCCCCCCCCC[N+]12CCCCCC1=NCCC2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate?
The InChIKey is NDBXZFRWUKLKMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H49N2.CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-27-23-18-15-16-20-25(27)26-21-19-24-27;2-1(3,4)8(5,6)7/h2-24H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate?
5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate has a molecular weight of 526.75 g/mol, XLogP of 7.71, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 155092692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).