ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine

C28H59N — CID 167638012

IUPACethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine
SMILESC.CC.CC(C)C.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)CN(C(C)C)C1
InChIInChI=1S/C21H39N.C4H10.C2H6.CH4/c1-13(2)18-11-22(17(9)10)12-19(14(3)4)21(16(7)8)20(18)15(5)6;1-4(2)3;1-2;/h13-17H,11-12H2,1-10H3;4H,1-3H3;1-2H3;1H4
InChIKeyOTGSAGAHVZMVMG-UHFFFAOYSA-N
MW409.79 g/mol
LogP9.25
Rot. Bonds5

About ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine

ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine (PubChem CID 167638012) has the molecular formula C28H59N and a molecular weight of 409.79 g/mol. Its IUPAC name is ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine.

Molecular Properties

Compound Nameethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine
PubChem CID167638012
Molecular FormulaC28H59N
Molecular Weight409.79 g/mol
Exact Mass409.46
IUPAC Nameethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine
SMILESC.CC.CC(C)C.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)CN(C(C)C)C1
InChIInChI=1S/C21H39N.C4H10.C2H6.CH4/c1-13(2)18-11-22(17(9)10)12-19(14(3)4)21(16(7)8)20(18)15(5)6;1-4(2)3;1-2;/h13-17H,11-12H2,1-10H3;4H,1-3H3;1-2H3;1H4
InChIKeyOTGSAGAHVZMVMG-UHFFFAOYSA-N
XLogP9.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.79
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine
CID 158337584
ethane;1,3,4,5,6-penta(propan-2-yl)-2H-pyridine
CID 158001921
ethane;1,2,3,4-tetra(propan-2-yl)cyclohexa-1,3-diene
CID 167536251
5-ethyl-1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine
CID 167225931
2,3,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-2-ene
CID 176829653
ethane;methane;bis(2-methylpropane)
CID 169426228
ethane;methane;2-methylpropane
CID 161431647
ethane;methane;bis(2-methylpropane)
CID 142279596
ethane;methane;1-propan-2-ylazetidine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 167622043
3,3-difluoro-1-propan-2-ylazetidine;1-fluoro-4-propan-2-ylbenzene;methane;yttrium
CID 159981381
ethane;1-propan-2-ylpyrrolidine
CID 167557798
ethane;4-ethyl-1-methyl-3,8-di(propan-2-yl)-8-azaspiro[4.5]dec-3-ene
CID 177162235

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine?
The IUPAC name of ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine (CID 167638012) is ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine.
What is the SMILES notation for ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine?
The canonical SMILES for ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine is C.CC.CC(C)C.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)CN(C(C)C)C1.
What is the InChIKey of ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine?
The InChIKey is OTGSAGAHVZMVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N.C4H10.C2H6.CH4/c1-13(2)18-11-22(17(9)10)12-19(14(3)4)21(16(7)8)20(18)15(5)6;1-4(2)3;1-2;/h13-17H,11-12H2,1-10H3;4H,1-3H3;1-2H3;1H4.
What are the key properties of ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine?
ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine has a molecular weight of 409.79 g/mol, XLogP of 9.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine is sourced from PubChem (CID 167638012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).