5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine

C24H39N3 — CID 178037072

IUPAC5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine
SMILESC/N=C(C)/C=C(\C)C1=CCCNC1.C1=CC(C2=CCCNC2)=CCC1.CC
InChIInChI=1S/C11H18N2.C11H15N.C2H6/c1-9(7-10(2)12-3)11-5-4-6-13-8-11;1-2-5-10(6-3-1)11-7-4-8-12-9-11;1-2/h5,7,13H,4,6,8H2,1-3H3;2,5-7,12H,1,3-4,8-9H2;1-2H3/b9-7+,12-10+;;
InChIKeyZAFHOBIRTLUGJK-DBYDZZTOSA-N
MW369.60 g/mol
LogP5.15
Rot. Bonds3

About 5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine

5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine (PubChem CID 178037072) has the molecular formula C24H39N3 and a molecular weight of 369.60 g/mol. Its IUPAC name is 5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine.

Molecular Properties

Compound Name5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine
PubChem CID178037072
Molecular FormulaC24H39N3
Molecular Weight369.60 g/mol
Exact Mass369.31
IUPAC Name5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine
SMILESC/N=C(C)/C=C(\C)C1=CCCNC1.C1=CC(C2=CCCNC2)=CCC1.CC
InChIInChI=1S/C11H18N2.C11H15N.C2H6/c1-9(7-10(2)12-3)11-5-4-6-13-8-11;1-2-5-10(6-3-1)11-7-4-8-12-9-11;1-2/h5,7,13H,4,6,8H2,1-3H3;2,5-7,12H,1,3-4,8-9H2;1-2H3/b9-7+,12-10+;;
InChIKeyZAFHOBIRTLUGJK-DBYDZZTOSA-N
XLogP5.15
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.60
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine with MolForge

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Related Compounds

2,6,7,8-Tetrahydro-1,7-naphthyridine
CID 90958965
N-[[4-[(cyclohex-2-en-1-ylideneamino)methyl]cyclohexa-1,3-dien-1-yl]methyl]-1-methylcyclohexa-2,4-dien-1-amine
CID 123382168
(2E,4Z)-6-imino-2-methyl-N,N'-dipropylhepta-2,4-diene-1,7-diamine
CID 124112563
(3Z,5E,7E,9E)-7-ethenyl-N-methyl-9-[(3Z)-6-methyl-3-[(Z)-3-(methylideneamino)prop-2-enylidene]-2H-pyridin-4-yl]-6-[(E)-prop-1-enyl]undeca-3,5,7,9-tetraen-1-amine
CID 134188582
(Z)-N-methyl-1-[5-methyl-6-[(Z)-5-(1,2,3,6-tetrahydropyridin-5-yl)pent-4-enyl]cyclohexa-1,5-dien-1-yl]but-2-en-1-imine
CID 139353322
but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine
CID 142416991
(Z)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pent-3-en-2-imine
CID 146360789
(3Z)-3-[(Z)-but-2-enylidene]-N-methylpiperidin-4-imine;ethane
CID 156639736
N-tert-butyl-3-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]iminopent-4-en-1-amine
CID 162747522
2-methyl-1-(5-methyl-1,2-dihydropyridin-6-yl)-N-propylpropan-1-imine
CID 169582270
4-methyl-N-[[4-methylidene-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 169978044
2,6,7,8-Tetrahydro-1,7-naphthyridin-1-ium
CID 173071626

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine?
The IUPAC name of 5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine (CID 178037072) is 5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine.
What is the SMILES notation for 5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine?
The canonical SMILES for 5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine is C/N=C(C)/C=C(\C)C1=CCCNC1.C1=CC(C2=CCCNC2)=CCC1.CC.
What is the InChIKey of 5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine?
The InChIKey is ZAFHOBIRTLUGJK-DBYDZZTOSA-N. The full InChI is InChI=1S/C11H18N2.C11H15N.C2H6/c1-9(7-10(2)12-3)11-5-4-6-13-8-11;1-2-5-10(6-3-1)11-7-4-8-12-9-11;1-2/h5,7,13H,4,6,8H2,1-3H3;2,5-7,12H,1,3-4,8-9H2;1-2H3/b9-7+,12-10+;;.
What are the key properties of 5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine?
5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine has a molecular weight of 369.60 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,5-dien-1-yl-1,2,3,6-tetrahydropyridine;ethane;(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine is sourced from PubChem (CID 178037072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).