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

C25H48N2 — CID 11025220

IUPAC(6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine
SMILESCCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](NC)CC[C@]2(C)C1
InChIInChI=1S/C25H48N2/c1-6-7-8-9-10-11-12-13-14-15-19-27-20-17-22-24(2,3)23(26-5)16-18-25(22,4)21-27/h17,23,26H,6-16,18-21H2,1-5H3/t23-,25+/m0/s1
InChIKeyBWJVBXFDKFQZAU-UKILVPOCSA-N
MW376.67 g/mol
LogP6.56
Rot. Bonds12

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

(6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine (PubChem CID 11025220) has the molecular formula C25H48N2 and a molecular weight of 376.67 g/mol. Its IUPAC name is (6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name(6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine
PubChem CID11025220
Molecular FormulaC25H48N2
Molecular Weight376.67 g/mol
Exact Mass376.38
IUPAC Name(6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine
SMILESCCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](NC)CC[C@]2(C)C1
InChIInChI=1S/C25H48N2/c1-6-7-8-9-10-11-12-13-14-15-19-27-20-17-22-24(2,3)23(26-5)16-18-25(22,4)21-27/h17,23,26H,6-16,18-21H2,1-5H3/t23-,25+/m0/s1
InChIKeyBWJVBXFDKFQZAU-UKILVPOCSA-N
XLogP6.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

Halichonine B
CID 56834630
4-[[4-[[(4R)-4-isopropenylcyclohexen-1-yl]methylamino]cyclohexyl]methyl]cyclohexanamine
CID 6480545
4-[[4-[[(3S)-3,7-dimethyloct-6-enyl]amino]-3-methyl-cyclohexyl]methyl]-2-methyl-cyclohexanamine
CID 6480559
(6S,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine
CID 9821796
(6R,8aS)-N,N,5,5,8a-pentamethyl-1,2,3,6,7,8-hexahydroisoquinolin-6-amine
CID 10878762
(6R,8aS)-2-dodecyl-N,N,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine
CID 10905235
(6S,8aS)-N,N,5,5,8a-pentamethyl-1,2,3,6,7,8-hexahydroisoquinolin-6-amine
CID 11009568
(6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine
CID 11132211
5,5,8a-Trimethyl-1,2,3,6,7,8-hexahydroisoquinolin-6-amine
CID 22635658
(8aS)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydroisoquinolin-6-amine
CID 22867704
(6S,8aS)-5,5,8a-trimethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine
CID 22867708
(6S,8aS)-N,5,5,8a-tetramethyl-2-prop-2-enyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine
CID 22867714

Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine?
The IUPAC name of (6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine (CID 11025220) is (6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine.
What is the SMILES notation for (6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine?
The canonical SMILES for (6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine is CCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](NC)CC[C@]2(C)C1.
What is the InChIKey of (6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine?
The InChIKey is BWJVBXFDKFQZAU-UKILVPOCSA-N. The full InChI is InChI=1S/C25H48N2/c1-6-7-8-9-10-11-12-13-14-15-19-27-20-17-22-24(2,3)23(26-5)16-18-25(22,4)21-27/h17,23,26H,6-16,18-21H2,1-5H3/t23-,25+/m0/s1.
What are the key properties of (6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine?
(6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine has a molecular weight of 376.67 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-2-dodecyl-N,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 11025220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).