2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane

C29H65N3S — CID 143190986

IUPAC2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane
SMILESC1CCC2(CC1)CCNC2.C1CNCC2(C1)CNCCS2.C=C.CC.CC.CC.CCCC
InChIInChI=1S/C9H17N.C8H16N2S.C4H10.3C2H6.C2H4/c1-2-4-9(5-3-1)6-7-10-8-9;1-2-8(6-9-3-1)7-10-4-5-11-8;1-3-4-2;4*1-2/h10H,1-8H2;9-10H,1-7H2;3-4H2,1-2H3;3*1-2H3;1-2H2
InChIKeyAHVPKRFCKUGCTJ-UHFFFAOYSA-N
MW487.93 g/mol
LogP8.06
Rot. Bonds1

About 2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane

2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane (PubChem CID 143190986) has the molecular formula C29H65N3S and a molecular weight of 487.93 g/mol. Its IUPAC name is 2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane
PubChem CID143190986
Molecular FormulaC29H65N3S
Molecular Weight487.93 g/mol
Exact Mass487.49
IUPAC Name2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane
SMILESC1CCC2(CC1)CCNC2.C1CNCC2(C1)CNCCS2.C=C.CC.CC.CC.CCCC
InChIInChI=1S/C9H17N.C8H16N2S.C4H10.3C2H6.C2H4/c1-2-4-9(5-3-1)6-7-10-8-9;1-2-8(6-9-3-1)7-10-4-5-11-8;1-3-4-2;4*1-2/h10H,1-8H2;9-10H,1-7H2;3-4H2,1-2H3;3*1-2H3;1-2H2
InChIKeyAHVPKRFCKUGCTJ-UHFFFAOYSA-N
XLogP8.06
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.93
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-azaspiro[4.5]decane;ethene
CID 171834081
(5R)-2,9-diazaspiro[4.5]decane
CID 86326439
3-azaspiro[5.5]undecane;ethane;propane
CID 177188423
5-thia-2-azaspiro[3.6]decane
CID 118210225
4-thia-7-azaspiro[2.5]octane
CID 22417199
2,9-diazaspiro[4.5]decane;methane
CID 143578856
2,8-diazaspiro[4.5]decane;ethane
CID 143048064
7-azaspiro[4.6]undecane
CID 75488634
2,7-diazaspiro[3.4]octane;propane
CID 177136819
2-azaspiro[4.5]decane;ethyl formate
CID 144702388
ethane;8-ethyl-2-azaspiro[4.6]undecane
CID 168995957
7-azaspiro[4.6]undecane;hydrochloride
CID 138039788

Frequently Asked Questions

What is the IUPAC name of 2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane?
The IUPAC name of 2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane (CID 143190986) is 2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for 2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane is C1CCC2(CC1)CCNC2.C1CNCC2(C1)CNCCS2.C=C.CC.CC.CC.CCCC.
What is the InChIKey of 2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane?
The InChIKey is AHVPKRFCKUGCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.C8H16N2S.C4H10.3C2H6.C2H4/c1-2-4-9(5-3-1)6-7-10-8-9;1-2-8(6-9-3-1)7-10-4-5-11-8;1-3-4-2;4*1-2/h10H,1-8H2;9-10H,1-7H2;3-4H2,1-2H3;3*1-2H3;1-2H2.
What are the key properties of 2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane?
2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane has a molecular weight of 487.93 g/mol, XLogP of 8.06, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaspiro[4.5]decane;butane;ethane;ethene;1-thia-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 143190986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).