4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium

C21H28N+ — CID 155684064

IUPAC4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium
SMILESC=C/C=C\C(=C)/C(C)=C/[N+]1=C(C)C2=C(C=CCC2)C(CC)C1
InChIInChI=1S/C21H28N/c1-6-8-11-16(3)17(4)14-22-15-19(7-2)21-13-10-9-12-20(21)18(22)5/h6,8,10-11,13-14,19H,1,3,7,9,12,15H2,2,4-5H3/q+1/b11-8-,17-14+
InChIKeyFLCCISBPOSASCU-IDHWDYMDSA-N
MW294.46 g/mol
LogP5.35
Rot. Bonds5

About 4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium

4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium (PubChem CID 155684064) has the molecular formula C21H28N+ and a molecular weight of 294.46 g/mol. Its IUPAC name is 4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium
PubChem CID155684064
Molecular FormulaC21H28N+
Molecular Weight294.46 g/mol
Exact Mass294.22
IUPAC Name4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium
SMILESC=C/C=C\C(=C)/C(C)=C/[N+]1=C(C)C2=C(C=CCC2)C(CC)C1
InChIInChI=1S/C21H28N/c1-6-8-11-16(3)17(4)14-22-15-19(7-2)21-13-10-9-12-20(21)18(22)5/h6,8,10-11,13-14,19H,1,3,7,9,12,15H2,2,4-5H3/q+1/b11-8-,17-14+
InChIKeyFLCCISBPOSASCU-IDHWDYMDSA-N
XLogP5.35
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-methyl-2-propan-2-ylidene-4aH-quinolin-4-amine
CID 134873276
N-ethyl-1,11,11a,11b-tetrahydrobenzo[a]quinolizin-2-imine
CID 57095023
7-Methyl-3-propan-2-yl-4,4a-dihydrobenzo[g]quinoline
CID 70832201
5-Methyl-4,4a-dihydroquinoline
CID 88988299
7-Methyl-4,4a-dihydroquinoline
CID 89214084
2-Methyl-1-pentan-2-yl-7,8-dihydrobenzo[cd]indol-1-ium
CID 89721987
6,6-Diethyl-7,9-dimethylidene-8-prop-2-enylidene-1,2-dihydroquinolizin-5-ium
CID 90882917
1,6-Dimethyl-6,7-dihydroisoquinoline;ethane
CID 91070680
2,3-Diethyl-2,3,9,9,12-pentamethyl-7-methylidene-1-azoniatricyclo[6.3.2.04,13]trideca-1(12),4(13),5,10-tetraene
CID 123158765
3-methyl-N-[(1E)-2-(6-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)buta-1,3-dienyl]butan-2-imine
CID 123368675
9-Methylidene-8-prop-2-enylidene-1,2,6,7-tetrahydroquinolizin-5-ium
CID 123579560
N-[(Z)-2-methylbut-1-enyl]-1-(2-pent-2-enyl-2,3-dihydronaphthalen-1-yl)propan-1-imine
CID 132192244

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium?
The IUPAC name of 4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium (CID 155684064) is 4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium is C=C/C=C\C(=C)/C(C)=C/[N+]1=C(C)C2=C(C=CCC2)C(CC)C1.
What is the InChIKey of 4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium?
The InChIKey is FLCCISBPOSASCU-IDHWDYMDSA-N. The full InChI is InChI=1S/C21H28N/c1-6-8-11-16(3)17(4)14-22-15-19(7-2)21-13-10-9-12-20(21)18(22)5/h6,8,10-11,13-14,19H,1,3,7,9,12,15H2,2,4-5H3/q+1/b11-8-,17-14+.
What are the key properties of 4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium?
4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium has a molecular weight of 294.46 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-2-[(1E,4Z)-2-methyl-3-methylidenehepta-1,4,6-trienyl]-3,4,7,8-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 155684064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).