ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane

C31H72N2O2 — CID 156867103

IUPACethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane
SMILESCC.CC.CC.CC.COCC(C)(C)CC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1
InChIInChI=1S/C23H48N2O2.4C2H6/c1-20(2,17-23(7,8)27-10)18-24-12-11-13-25(15-14-24)22(5,6)16-21(3,4)19-26-9;4*1-2/h11-19H2,1-10H3;4*1-2H3
InChIKeyWUUQDMCOJJHGIW-UHFFFAOYSA-N
MW504.93 g/mol
LogP8.78
Rot. Bonds10

About ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane

ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane (PubChem CID 156867103) has the molecular formula C31H72N2O2 and a molecular weight of 504.93 g/mol. Its IUPAC name is ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane.

Molecular Properties

Compound Nameethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane
PubChem CID156867103
Molecular FormulaC31H72N2O2
Molecular Weight504.93 g/mol
Exact Mass504.56
IUPAC Nameethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane
SMILESCC.CC.CC.CC.COCC(C)(C)CC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1
InChIInChI=1S/C23H48N2O2.4C2H6/c1-20(2,17-23(7,8)27-10)18-24-12-11-13-25(15-14-24)22(5,6)16-21(3,4)19-26-9;4*1-2/h11-19H2,1-10H3;4*1-2H3
InChIKeyWUUQDMCOJJHGIW-UHFFFAOYSA-N
XLogP8.78
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane
CID 142409733
1-(4-Methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane
CID 142409734
1-(4-Methoxy-2,2,4-trimethylpentyl)-4-(2-methylpentan-2-yl)-1,4-diazepane
CID 155031343
4-[4-(4-Methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-2,2,4-trimethylpentan-1-ol
CID 155031555
ethane;4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine
CID 156867141
Ethane;1-(4-methoxy-2,2,4-trimethylpentyl)-4-(2,4,4-trimethylhexan-2-yl)-1,4-diazepane
CID 165137891
1-(5-Methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane
CID 156867104
4-[4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepan-1-yl]-N,2,2,4-tetramethylpentan-1-amine
CID 156867142

Frequently Asked Questions

What is the IUPAC name of ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane?
The IUPAC name of ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane (CID 156867103) is ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane.
What is the SMILES notation for ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane?
The canonical SMILES for ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane is CC.CC.CC.CC.COCC(C)(C)CC(C)(C)N1CCCN(CC(C)(C)CC(C)(C)OC)CC1.
What is the InChIKey of ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane?
The InChIKey is WUUQDMCOJJHGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2O2.4C2H6/c1-20(2,17-23(7,8)27-10)18-24-12-11-13-25(15-14-24)22(5,6)16-21(3,4)19-26-9;4*1-2/h11-19H2,1-10H3;4*1-2H3.
What are the key properties of ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane?
ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane has a molecular weight of 504.93 g/mol, XLogP of 8.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(5-methoxy-2,4,4-trimethylpentan-2-yl)-4-(4-methoxy-2,2,4-trimethylpentyl)-1,4-diazepane is sourced from PubChem (CID 156867103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).