2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane

C19H39N — CID 126513346

IUPAC2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane
SMILESCC(C)C1CC(C)(C)CN(C(C)C)C(C)(C)CC1(C)C
InChIInChI=1S/C19H39N/c1-14(2)16-11-17(5,6)13-20(15(3)4)19(9,10)12-18(16,7)8/h14-16H,11-13H2,1-10H3
InChIKeyXGSVAVOOOPPFCB-UHFFFAOYSA-N
MW281.53 g/mol
LogP5.59
Rot. Bonds2

About 2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane

2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane (PubChem CID 126513346) has the molecular formula C19H39N and a molecular weight of 281.53 g/mol. Its IUPAC name is 2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane.

Molecular Properties

Compound Name2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane
PubChem CID126513346
Molecular FormulaC19H39N
Molecular Weight281.53 g/mol
Exact Mass281.31
IUPAC Name2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane
SMILESCC(C)C1CC(C)(C)CN(C(C)C)C(C)(C)CC1(C)C
InChIInChI=1S/C19H39N/c1-14(2)16-11-17(5,6)13-20(15(3)4)19(9,10)12-18(16,7)8/h14-16H,11-13H2,1-10H3
InChIKeyXGSVAVOOOPPFCB-UHFFFAOYSA-N
XLogP5.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.53
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane?
The IUPAC name of 2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane (CID 126513346) is 2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane.
What is the SMILES notation for 2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane?
The canonical SMILES for 2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane is CC(C)C1CC(C)(C)CN(C(C)C)C(C)(C)CC1(C)C.
What is the InChIKey of 2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane?
The InChIKey is XGSVAVOOOPPFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N/c1-14(2)16-11-17(5,6)13-20(15(3)4)19(9,10)12-18(16,7)8/h14-16H,11-13H2,1-10H3.
What are the key properties of 2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane?
2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane has a molecular weight of 281.53 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,7,7-hexamethyl-1,5-di(propan-2-yl)azocane is sourced from PubChem (CID 126513346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).