tetrakis(N,N-diethylbutan-1-amine);ethane;methane

C56H168N4 — CID 157434901

IUPACtetrakis(N,N-diethylbutan-1-amine);ethane;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CCCCN(CC)CC.CCCCN(CC)CC.CCCCN(CC)CC.CCCCN(CC)CC
InChIInChI=1S/4C8H19N.2C2H6.20CH4/c4*1-4-7-8-9(5-2)6-3;2*1-2;;;;;;;;;;;;;;;;;;;;/h4*4-8H2,1-3H3;2*1-2H3;20*1H4
InChIKeyBQZDKEPCKRJNQO-UHFFFAOYSA-N
MW897.99 g/mol
LogP23.29
Rot. Bonds20

About tetrakis(N,N-diethylbutan-1-amine);ethane;methane

tetrakis(N,N-diethylbutan-1-amine);ethane;methane (PubChem CID 157434901) has the molecular formula C56H168N4 and a molecular weight of 897.99 g/mol. Its IUPAC name is tetrakis(N,N-diethylbutan-1-amine);ethane;methane.

Molecular Properties

Compound Nametetrakis(N,N-diethylbutan-1-amine);ethane;methane
PubChem CID157434901
Molecular FormulaC56H168N4
Molecular Weight897.99 g/mol
Exact Mass897.33
IUPAC Nametetrakis(N,N-diethylbutan-1-amine);ethane;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CCCCN(CC)CC.CCCCN(CC)CC.CCCCN(CC)CC.CCCCN(CC)CC
InChIInChI=1S/4C8H19N.2C2H6.20CH4/c4*1-4-7-8-9(5-2)6-3;2*1-2;;;;;;;;;;;;;;;;;;;;/h4*4-8H2,1-3H3;2*1-2H3;20*1H4
InChIKeyBQZDKEPCKRJNQO-UHFFFAOYSA-N
XLogP23.29
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.99
LogP ≤ 523.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethylbutan-1-amine;N,N-diethylpropan-1-amine
CID 160933502
N',N'-dibutyl-N,N-diethylethane-1,2-diamine
CID 91548124
N-butyl-N-ethylbutan-1-amine;N-ethyl-N-pentylpentan-1-amine
CID 160957267
N-ethyl-N-propylbutan-1-amine;pentane
CID 143329949
N,N,N'-triethyl-N'-tetradecylpropane-1,3-diamine
CID 19837420
N-butyl-N-[2-[2-(diethylamino)ethoxy]ethyl]butan-1-amine
CID 19822695
N,N,N',N'-tetrabutylethane-1,2-diamine
CID 5224972
N,N-dibutylbutan-1-amine;tetrahydrate
CID 172865997
N,N-dibutylbutan-1-amine;trihydrate
CID 173345147
N,N-diethylpropan-1-amine;methane
CID 144711865
N-ethyl-N-propylbutan-1-amine;methane;prop-1-ene
CID 178172448
N'-butyl-N'-ethylpropane-1,3-diamine
CID 16768199

Frequently Asked Questions

What is the IUPAC name of tetrakis(N,N-diethylbutan-1-amine);ethane;methane?
The IUPAC name of tetrakis(N,N-diethylbutan-1-amine);ethane;methane (CID 157434901) is tetrakis(N,N-diethylbutan-1-amine);ethane;methane.
What is the SMILES notation for tetrakis(N,N-diethylbutan-1-amine);ethane;methane?
The canonical SMILES for tetrakis(N,N-diethylbutan-1-amine);ethane;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CCCCN(CC)CC.CCCCN(CC)CC.CCCCN(CC)CC.CCCCN(CC)CC.
What is the InChIKey of tetrakis(N,N-diethylbutan-1-amine);ethane;methane?
The InChIKey is BQZDKEPCKRJNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H19N.2C2H6.20CH4/c4*1-4-7-8-9(5-2)6-3;2*1-2;;;;;;;;;;;;;;;;;;;;/h4*4-8H2,1-3H3;2*1-2H3;20*1H4.
What are the key properties of tetrakis(N,N-diethylbutan-1-amine);ethane;methane?
tetrakis(N,N-diethylbutan-1-amine);ethane;methane has a molecular weight of 897.99 g/mol, XLogP of 23.29, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N,N-diethylbutan-1-amine);ethane;methane is sourced from PubChem (CID 157434901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).