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

C34H68N+ — CID 98573317

IUPAC(3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
SMILESCCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCC)C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C34H68N/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-26-30-35(29-25-21-19-12-10-8-6-4-2)31-33-27-23-24-28-34(33)32-35/h33-34H,3-32H2,1-2H3/q+1/t33-,34+,35?
InChIKeyBERHNXKJJWZWDI-ZILSETFPSA-N
MW490.93 g/mol
LogP11.25
Rot. Bonds24

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

(3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium (PubChem CID 98573317) has the molecular formula C34H68N+ and a molecular weight of 490.93 g/mol. Its IUPAC name is (3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium.

Molecular Properties

Compound Name(3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
PubChem CID98573317
Molecular FormulaC34H68N+
Molecular Weight490.93 g/mol
Exact Mass490.53
IUPAC Name(3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
SMILESCCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCC)C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C34H68N/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-26-30-35(29-25-21-19-12-10-8-6-4-2)31-33-27-23-24-28-34(33)32-35/h33-34H,3-32H2,1-2H3/q+1/t33-,34+,35?
InChIKeyBERHNXKJJWZWDI-ZILSETFPSA-N
XLogP11.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.93
LogP ≤ 511.25
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,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium 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

(3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573301
(3aR,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573300
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529
1-ethyl-1,3-di(nonyl)piperidin-1-ium
CID 175583400
1,1-didecylaziridin-1-ium
CID 87392693

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium?
The IUPAC name of (3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium (CID 98573317) is (3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium.
What is the SMILES notation for (3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium?
The canonical SMILES for (3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium is CCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCC)C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium?
The InChIKey is BERHNXKJJWZWDI-ZILSETFPSA-N. The full InChI is InChI=1S/C34H68N/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-26-30-35(29-25-21-19-12-10-8-6-4-2)31-33-27-23-24-28-34(33)32-35/h33-34H,3-32H2,1-2H3/q+1/t33-,34+,35?.
What are the key properties of (3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium?
(3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium has a molecular weight of 490.93 g/mol, XLogP of 11.25, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium is sourced from PubChem (CID 98573317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).