(6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine

C26H50N2 — CID 10905235

IUPAC(6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine
SMILESCCCCCCCCCCCCN1CC=C2C(C)(C)[C@H](N(C)C)CC[C@]2(C)C1
InChIInChI=1S/C26H50N2/c1-7-8-9-10-11-12-13-14-15-16-20-28-21-18-23-25(2,3)24(27(5)6)17-19-26(23,4)22-28/h18,24H,7-17,19-22H2,1-6H3/t24-,26-/m1/s1
InChIKeyJIJCQTAHLIEMPY-AOYPEHQESA-N
MW390.70 g/mol
LogP6.91
Rot. Bonds12

About (6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine

(6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine (PubChem CID 10905235) has the molecular formula C26H50N2 and a molecular weight of 390.70 g/mol. Its IUPAC name is (6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name(6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine
PubChem CID10905235
Molecular FormulaC26H50N2
Molecular Weight390.70 g/mol
Exact Mass390.40
IUPAC Name(6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine
SMILESCCCCCCCCCCCCN1CC=C2C(C)(C)[C@H](N(C)C)CC[C@]2(C)C1
InChIInChI=1S/C26H50N2/c1-7-8-9-10-11-12-13-14-15-16-20-28-21-18-23-25(2,3)24(27(5)6)17-19-26(23,4)22-28/h18,24H,7-17,19-22H2,1-6H3/t24-,26-/m1/s1
InChIKeyJIJCQTAHLIEMPY-AOYPEHQESA-N
XLogP6.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine?
The IUPAC name of (6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine (CID 10905235) is (6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine.
What is the SMILES notation for (6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine?
The canonical SMILES for (6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine is CCCCCCCCCCCCN1CC=C2C(C)(C)[C@H](N(C)C)CC[C@]2(C)C1.
What is the InChIKey of (6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine?
The InChIKey is JIJCQTAHLIEMPY-AOYPEHQESA-N. The full InChI is InChI=1S/C26H50N2/c1-7-8-9-10-11-12-13-14-15-16-20-28-21-18-23-25(2,3)24(27(5)6)17-19-26(23,4)22-28/h18,24H,7-17,19-22H2,1-6H3/t24-,26-/m1/s1.
What are the key properties of (6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine?
(6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine has a molecular weight of 390.70 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 10905235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).