(3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium

C25H50N+ — CID 98573301

IUPAC(3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
SMILESCCCCCCCCCCCCCCCC[N+]1(C)C[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C25H50N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-26(2)22-24-19-16-17-20-25(24)23-26/h24-25H,3-23H2,1-2H3/q+1/t24-,25-/m1/s1
InChIKeyJGHVKTBNPLLCNM-JWQCQUIFSA-N
MW364.68 g/mol
LogP7.73
Rot. Bonds15

About (3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium

(3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium (PubChem CID 98573301) has the molecular formula C25H50N+ and a molecular weight of 364.68 g/mol. Its IUPAC name is (3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium.

Molecular Properties

Compound Name(3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
PubChem CID98573301
Molecular FormulaC25H50N+
Molecular Weight364.68 g/mol
Exact Mass364.39
IUPAC Name(3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
SMILESCCCCCCCCCCCCCCCC[N+]1(C)C[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C25H50N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-26(2)22-24-19-16-17-20-25(24)23-26/h24-25H,3-23H2,1-2H3/q+1/t24-,25-/m1/s1
InChIKeyJGHVKTBNPLLCNM-JWQCQUIFSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.68
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium with MolForge

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Related Compounds

(3aR,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573300
(3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573317
1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium
CID 88637841
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclopentane;hexane;propane
CID 173273683
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-1-methylpyrrolidin-1-ium)
CID 173104248
1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium
CID 134450987
1-hexyl-1,2-dimethylpiperidin-1-ium
CID 160754103
1-butyl-1,3-dimethylpiperidin-1-ium iodide
CID 66620336

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium?
The IUPAC name of (3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium (CID 98573301) is (3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium.
What is the SMILES notation for (3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium?
The canonical SMILES for (3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium is CCCCCCCCCCCCCCCC[N+]1(C)C[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of (3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium?
The InChIKey is JGHVKTBNPLLCNM-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H50N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-26(2)22-24-19-16-17-20-25(24)23-26/h24-25H,3-23H2,1-2H3/q+1/t24-,25-/m1/s1.
What are the key properties of (3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium?
(3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium has a molecular weight of 364.68 g/mol, XLogP of 7.73, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium is sourced from PubChem (CID 98573301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).