ethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene

C22H33N — CID 145429260

IUPACethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene
SMILESC/C=C1/C(C)(C)C(c2ccc(CC)cc2)=CCC12CN2C.CC
InChIInChI=1S/C20H27N.C2H6/c1-6-15-8-10-16(11-9-15)17-12-13-20(14-21(20)5)18(7-2)19(17,3)4;1-2/h7-12H,6,13-14H2,1-5H3;1-2H3/b18-7-;
InChIKeySSNHHHNDDCPQFS-AMWHJWHASA-N
MW311.51 g/mol
LogP5.72
Rot. Bonds2

About ethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene

ethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene (PubChem CID 145429260) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is ethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene.

Molecular Properties

Compound Nameethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene
PubChem CID145429260
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Nameethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene
SMILESC/C=C1/C(C)(C)C(c2ccc(CC)cc2)=CCC12CN2C.CC
InChIInChI=1S/C20H27N.C2H6/c1-6-15-8-10-16(11-9-15)17-12-13-20(14-21(20)5)18(7-2)19(17,3)4;1-2/h7-12H,6,13-14H2,1-5H3;1-2H3/b18-7-;
InChIKeySSNHHHNDDCPQFS-AMWHJWHASA-N
XLogP5.72
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene?
The IUPAC name of ethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene (CID 145429260) is ethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene.
What is the SMILES notation for ethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene?
The canonical SMILES for ethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene is C/C=C1/C(C)(C)C(c2ccc(CC)cc2)=CCC12CN2C.CC.
What is the InChIKey of ethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene?
The InChIKey is SSNHHHNDDCPQFS-AMWHJWHASA-N. The full InChI is InChI=1S/C20H27N.C2H6/c1-6-15-8-10-16(11-9-15)17-12-13-20(14-21(20)5)18(7-2)19(17,3)4;1-2/h7-12H,6,13-14H2,1-5H3;1-2H3/b18-7-;.
What are the key properties of ethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene?
ethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene has a molecular weight of 311.51 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z)-4-ethylidene-6-(4-ethylphenyl)-1,5,5-trimethyl-1-azaspiro[2.5]oct-6-ene is sourced from PubChem (CID 145429260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).