1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane

C25H50N2 — CID 170446747

IUPAC1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane
SMILESCC(C)(C)CCN1CCCC(CC(C)(C)CCN2CCCCCCC2)CC1
InChIInChI=1S/C25H50N2/c1-24(2,3)14-20-27-18-11-12-23(13-19-27)22-25(4,5)15-21-26-16-9-7-6-8-10-17-26/h23H,6-22H2,1-5H3
InChIKeyVSJSKIIGQZQICG-UHFFFAOYSA-N
MW378.69 g/mol
LogP6.60
Rot. Bonds7

About 1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane

1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane (PubChem CID 170446747) has the molecular formula C25H50N2 and a molecular weight of 378.69 g/mol. Its IUPAC name is 1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane.

Molecular Properties

Compound Name1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane
PubChem CID170446747
Molecular FormulaC25H50N2
Molecular Weight378.69 g/mol
Exact Mass378.40
IUPAC Name1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane
SMILESCC(C)(C)CCN1CCCC(CC(C)(C)CCN2CCCCCCC2)CC1
InChIInChI=1S/C25H50N2/c1-24(2,3)14-20-27-18-11-12-23(13-19-27)22-25(4,5)15-21-26-16-9-7-6-8-10-17-26/h23H,6-22H2,1-5H3
InChIKeyVSJSKIIGQZQICG-UHFFFAOYSA-N
XLogP6.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.69
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane?
The IUPAC name of 1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane (CID 170446747) is 1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane.
What is the SMILES notation for 1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane?
The canonical SMILES for 1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane is CC(C)(C)CCN1CCCC(CC(C)(C)CCN2CCCCCCC2)CC1.
What is the InChIKey of 1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane?
The InChIKey is VSJSKIIGQZQICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2/c1-24(2,3)14-20-27-18-11-12-23(13-19-27)22-25(4,5)15-21-26-16-9-7-6-8-10-17-26/h23H,6-22H2,1-5H3.
What are the key properties of 1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane?
1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane has a molecular weight of 378.69 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3,3-dimethylbutyl)azepan-4-yl]-3,3-dimethylbutyl]azocane is sourced from PubChem (CID 170446747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).