ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane

C29H68N4+2 — CID 177322031

IUPACethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane
SMILESCC.CC.CC.CC.CN1CCC2(CC1)CC[N+](C)(C)CC2.CN1CC[N+](C)(C)CC12CC2
InChIInChI=1S/C12H25N2.C9H19N2.4C2H6/c1-13-8-4-12(5-9-13)6-10-14(2,3)11-7-12;1-10-6-7-11(2,3)8-9(10)4-5-9;4*1-2/h4-11H2,1-3H3;4-8H2,1-3H3;4*1-2H3/q2*+1;;;;
InChIKeyHVSQBIJKZKDRPS-UHFFFAOYSA-N
MW472.89 g/mol
LogP6.21
Rot. Bonds

About ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane

ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane (PubChem CID 177322031) has the molecular formula C29H68N4+2 and a molecular weight of 472.89 g/mol. Its IUPAC name is ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane.

Molecular Properties

Compound Nameethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane
PubChem CID177322031
Molecular FormulaC29H68N4+2
Molecular Weight472.89 g/mol
Exact Mass472.54
IUPAC Nameethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane
SMILESCC.CC.CC.CC.CN1CCC2(CC1)CC[N+](C)(C)CC2.CN1CC[N+](C)(C)CC12CC2
InChIInChI=1S/C12H25N2.C9H19N2.4C2H6/c1-13-8-4-12(5-9-13)6-10-14(2,3)11-7-12;1-10-6-7-11(2,3)8-9(10)4-5-9;4*1-2/h4-11H2,1-3H3;4-8H2,1-3H3;4*1-2H3/q2*+1;;;;
InChIKeyHVSQBIJKZKDRPS-UHFFFAOYSA-N
XLogP6.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.89
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane with MolForge

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Related Compounds

methane;1,1,4-trimethylpiperazin-1-ium
CID 160518182
2,7-dimethyl-2,7-diazaspiro[4.4]nonane;ethane
CID 144510455
3-methyl-3-azaspiro[5.12]octadecane
CID 71021122
3-methyl-3-azaspiro[5.9]pentadecane
CID 170128255
ethane;7-methyl-2-sulfanyl-2,7-diazaspiro[3.5]nonane
CID 171817185
3-fluoro-9-methyl-3,9-diazaspiro[5.5]undecane
CID 156707007
3,9-dimethyl-3,9-diazaspiro[5.5]undecane;1,4-dimethylpiperazine;methane;1-methylpiperidine
CID 158023506
7-methyl-2-methylsulfonyl-2,7-diazaspiro[3.5]nonane
CID 145315592
2,7-dimethyl-2,7-diazaspiro[3.4]octane;ethane
CID 143122018
methane;bis(3-methyl-3,9-diazaspiro[5.5]undecane)
CID 158463391
N,3,9-trimethyl-3-azaspiro[5.5]undecan-9-amine
CID 91128574
7,7-difluoro-4-methyl-4-azaspiro[2.6]nonane
CID 176557098

Frequently Asked Questions

What is the IUPAC name of ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane?
The IUPAC name of ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane (CID 177322031) is ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane.
What is the SMILES notation for ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane?
The canonical SMILES for ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane is CC.CC.CC.CC.CN1CCC2(CC1)CC[N+](C)(C)CC2.CN1CC[N+](C)(C)CC12CC2.
What is the InChIKey of ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane?
The InChIKey is HVSQBIJKZKDRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N2.C9H19N2.4C2H6/c1-13-8-4-12(5-9-13)6-10-14(2,3)11-7-12;1-10-6-7-11(2,3)8-9(10)4-5-9;4*1-2/h4-11H2,1-3H3;4-8H2,1-3H3;4*1-2H3/q2*+1;;;;.
What are the key properties of ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane?
ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane has a molecular weight of 472.89 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,7,7-trimethyl-4-aza-7-azoniaspiro[2.5]octane;3,3,9-trimethyl-9-aza-3-azoniaspiro[5.5]undecane is sourced from PubChem (CID 177322031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).