ethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine

C22H35NO — CID 143812832

IUPACethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine
SMILESC=C1C=CC(=C/C)/C(=C2/CCCN3CCCC(C)=C23)O1.CC.CC
InChIInChI=1S/C18H23NO.2C2H6/c1-4-15-10-9-14(3)20-18(15)16-8-6-12-19-11-5-7-13(2)17(16)19;2*1-2/h4,9-10H,3,5-8,11-12H2,1-2H3;2*1-2H3/b15-4-,18-16+;;
InChIKeyATVVFKLXRSQFHA-KACLWVGDSA-N
MW329.53 g/mol
LogP6.50
Rot. Bonds

About ethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine

ethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine (PubChem CID 143812832) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is ethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine.

Molecular Properties

Compound Nameethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine
PubChem CID143812832
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Nameethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine
SMILESC=C1C=CC(=C/C)/C(=C2/CCCN3CCCC(C)=C23)O1.CC.CC
InChIInChI=1S/C18H23NO.2C2H6/c1-4-15-10-9-14(3)20-18(15)16-8-6-12-19-11-5-7-13(2)17(16)19;2*1-2/h4,9-10H,3,5-8,11-12H2,1-2H3;2*1-2H3/b15-4-,18-16+;;
InChIKeyATVVFKLXRSQFHA-KACLWVGDSA-N
XLogP6.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine?
The IUPAC name of ethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine (CID 143812832) is ethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine.
What is the SMILES notation for ethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine?
The canonical SMILES for ethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine is C=C1C=CC(=C/C)/C(=C2/CCCN3CCCC(C)=C23)O1.CC.CC.
What is the InChIKey of ethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine?
The InChIKey is ATVVFKLXRSQFHA-KACLWVGDSA-N. The full InChI is InChI=1S/C18H23NO.2C2H6/c1-4-15-10-9-14(3)20-18(15)16-8-6-12-19-11-5-7-13(2)17(16)19;2*1-2/h4,9-10H,3,5-8,11-12H2,1-2H3;2*1-2H3/b15-4-,18-16+;;.
What are the key properties of ethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine?
ethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine has a molecular weight of 329.53 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E)-1-[(3Z)-3-ethylidene-6-methylidenepyran-2-ylidene]-9-methyl-2,3,4,6,7,8-hexahydroquinolizine is sourced from PubChem (CID 143812832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).