ethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane

C27H58N4 — CID 165130436

IUPACethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane
SMILESCC.CC.CC(C)N1CCC2(CCNCC2)CC1.CCN1CCC2(CCCNC2)CC1
InChIInChI=1S/C12H24N2.C11H22N2.2C2H6/c1-11(2)14-9-5-12(6-10-14)3-7-13-8-4-12;1-2-13-8-5-11(6-9-13)4-3-7-12-10-11;2*1-2/h11,13H,3-10H2,1-2H3;12H,2-10H2,1H3;2*1-2H3
InChIKeyKSVPFHINNIMWIG-UHFFFAOYSA-N
MW438.79 g/mol
LogP5.38
Rot. Bonds2

About ethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane

ethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane (PubChem CID 165130436) has the molecular formula C27H58N4 and a molecular weight of 438.79 g/mol. Its IUPAC name is ethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Nameethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane
PubChem CID165130436
Molecular FormulaC27H58N4
Molecular Weight438.79 g/mol
Exact Mass438.47
IUPAC Nameethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane
SMILESCC.CC.CC(C)N1CCC2(CCNCC2)CC1.CCN1CCC2(CCCNC2)CC1
InChIInChI=1S/C12H24N2.C11H22N2.2C2H6/c1-11(2)14-9-5-12(6-10-14)3-7-13-8-4-12;1-2-13-8-5-11(6-9-13)4-3-7-12-10-11;2*1-2/h11,13H,3-10H2,1-2H3;12H,2-10H2,1H3;2*1-2H3
InChIKeyKSVPFHINNIMWIG-UHFFFAOYSA-N
XLogP5.38
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.79
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of ethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane (CID 165130436) is ethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for ethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for ethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane is CC.CC.CC(C)N1CCC2(CCNCC2)CC1.CCN1CCC2(CCCNC2)CC1.
What is the InChIKey of ethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane?
The InChIKey is KSVPFHINNIMWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.C11H22N2.2C2H6/c1-11(2)14-9-5-12(6-10-14)3-7-13-8-4-12;1-2-13-8-5-11(6-9-13)4-3-7-12-10-11;2*1-2/h11,13H,3-10H2,1-2H3;12H,2-10H2,1H3;2*1-2H3.
What are the key properties of ethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane?
ethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane has a molecular weight of 438.79 g/mol, XLogP of 5.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-ethyl-2,9-diazaspiro[5.5]undecane;3-propan-2-yl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 165130436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).