(4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline

C23H45N — CID 10783043

IUPAC(4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline
SMILESCCCCCCCCCCCCN1CC[C@@H]2[C@H](CCCC2(C)C)C1
InChIInChI=1S/C23H45N/c1-4-5-6-7-8-9-10-11-12-13-18-24-19-16-22-21(20-24)15-14-17-23(22,2)3/h21-22H,4-20H2,1-3H3/t21-,22-/m1/s1
InChIKeyIEMUVVRJJMQWGH-FGZHOGPDSA-N
MW335.62 g/mol
LogP7.06
Rot. Bonds11

About (4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline

(4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline (PubChem CID 10783043) has the molecular formula C23H45N and a molecular weight of 335.62 g/mol. Its IUPAC name is (4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name(4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline
PubChem CID10783043
Molecular FormulaC23H45N
Molecular Weight335.62 g/mol
Exact Mass335.36
IUPAC Name(4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline
SMILESCCCCCCCCCCCCN1CC[C@@H]2[C@H](CCCC2(C)C)C1
InChIInChI=1S/C23H45N/c1-4-5-6-7-8-9-10-11-12-13-18-24-19-16-22-21(20-24)15-14-17-23(22,2)3/h21-22H,4-20H2,1-3H3/t21-,22-/m1/s1
InChIKeyIEMUVVRJJMQWGH-FGZHOGPDSA-N
XLogP7.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.62
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of (4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline (CID 10783043) is (4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for (4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for (4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline is CCCCCCCCCCCCN1CC[C@@H]2[C@H](CCCC2(C)C)C1.
What is the InChIKey of (4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline?
The InChIKey is IEMUVVRJJMQWGH-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H45N/c1-4-5-6-7-8-9-10-11-12-13-18-24-19-16-22-21(20-24)15-14-17-23(22,2)3/h21-22H,4-20H2,1-3H3/t21-,22-/m1/s1.
What are the key properties of (4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline?
(4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline has a molecular weight of 335.62 g/mol, XLogP of 7.06, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-dodecyl-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 10783043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).