2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

C30H56N2S — CID 70551010

IUPAC2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESCCC(C)C1CC(CCSCCC2CC(C(C)CC)NC3CCCCC23)C2CCCCC2N1
InChIInChI=1S/C30H56N2S/c1-5-21(3)29-19-23(25-11-7-9-13-27(25)31-29)15-17-33-18-16-24-20-30(22(4)6-2)32-28-14-10-8-12-26(24)28/h21-32H,5-20H2,1-4H3
InChIKeyRETCTQHXGPZELO-UHFFFAOYSA-N
MW476.86 g/mol
LogP7.67
Rot. Bonds10

About 2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 70551010) has the molecular formula C30H56N2S and a molecular weight of 476.86 g/mol. Its IUPAC name is 2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID70551010
Molecular FormulaC30H56N2S
Molecular Weight476.86 g/mol
Exact Mass476.42
IUPAC Name2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESCCC(C)C1CC(CCSCCC2CC(C(C)CC)NC3CCCCC23)C2CCCCC2N1
InChIInChI=1S/C30H56N2S/c1-5-21(3)29-19-23(25-11-7-9-13-27(25)31-29)15-17-33-18-16-24-20-30(22(4)6-2)32-28-14-10-8-12-26(24)28/h21-32H,5-20H2,1-4H3
InChIKeyRETCTQHXGPZELO-UHFFFAOYSA-N
XLogP7.67
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.86
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of 2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 70551010) is 2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for 2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for 2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is CCC(C)C1CC(CCSCCC2CC(C(C)CC)NC3CCCCC23)C2CCCCC2N1.
What is the InChIKey of 2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is RETCTQHXGPZELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2S/c1-5-21(3)29-19-23(25-11-7-9-13-27(25)31-29)15-17-33-18-16-24-20-30(22(4)6-2)32-28-14-10-8-12-26(24)28/h21-32H,5-20H2,1-4H3.
What are the key properties of 2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 476.86 g/mol, XLogP of 7.67, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[2-[2-(2-butan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)ethylsulfanyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 70551010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).