ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine

C22H33N — CID 142321855

IUPACethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine
SMILESC=C/C=C1/C2=CC3=C(CCC=C3)CN2CC/C1=C/C.CC.CC
InChIInChI=1S/C18H21N.2C2H6/c1-3-7-17-14(4-2)10-11-19-13-16-9-6-5-8-15(16)12-18(17)19;2*1-2/h3-5,7-8,12H,1,6,9-11,13H2,2H3;2*1-2H3/b14-4-,17-7+;;
InChIKeyPXRSAWYXLOIVQL-DJDBGMOKSA-N
MW311.51 g/mol
LogP6.35
Rot. Bonds1

About ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine

ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine (PubChem CID 142321855) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine.

Molecular Properties

Compound Nameethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine
PubChem CID142321855
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Nameethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine
SMILESC=C/C=C1/C2=CC3=C(CCC=C3)CN2CC/C1=C/C.CC.CC
InChIInChI=1S/C18H21N.2C2H6/c1-3-7-17-14(4-2)10-11-19-13-16-9-6-5-8-15(16)12-18(17)19;2*1-2/h3-5,7-8,12H,1,6,9-11,13H2,2H3;2*1-2H3/b14-4-,17-7+;;
InChIKeyPXRSAWYXLOIVQL-DJDBGMOKSA-N
XLogP6.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine?
The IUPAC name of ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine (CID 142321855) is ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine.
What is the SMILES notation for ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine?
The canonical SMILES for ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine is C=C/C=C1/C2=CC3=C(CCC=C3)CN2CC/C1=C/C.CC.CC.
What is the InChIKey of ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine?
The InChIKey is PXRSAWYXLOIVQL-DJDBGMOKSA-N. The full InChI is InChI=1S/C18H21N.2C2H6/c1-3-7-17-14(4-2)10-11-19-13-16-9-6-5-8-15(16)12-18(17)19;2*1-2/h3-5,7-8,12H,1,6,9-11,13H2,2H3;2*1-2H3/b14-4-,17-7+;;.
What are the key properties of ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine?
ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine has a molecular weight of 311.51 g/mol, XLogP of 6.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine is sourced from PubChem (CID 142321855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).