(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

C22H32N2 — CID 139353322

IUPAC(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
SMILESC/C=C\C(=N/C)C1=CCCC(C)=C1CCC/C=C\C1=CCCNC1
InChIInChI=1S/C22H32N2/c1-4-10-22(23-3)21-15-8-11-18(2)20(21)14-7-5-6-12-19-13-9-16-24-17-19/h4,6,10,12-13,15,24H,5,7-9,11,14,16-17H2,1-3H3/b10-4-,12-6-,23-22+
InChIKeyLNEADNNXOHXPFV-DWTULXQHSA-N
MW324.51 g/mol
LogP5.32
Rot. Bonds7

About (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

(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 (PubChem CID 139353322) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139353322
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name(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
SMILESC/C=C\C(=N/C)C1=CCCC(C)=C1CCC/C=C\C1=CCCNC1
InChIInChI=1S/C22H32N2/c1-4-10-22(23-3)21-15-8-11-18(2)20(21)14-7-5-6-12-19-13-9-16-24-17-19/h4,6,10,12-13,15,24H,5,7-9,11,14,16-17H2,1-3H3/b10-4-,12-6-,23-22+
InChIKeyLNEADNNXOHXPFV-DWTULXQHSA-N
XLogP5.32
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\C(=N/C)C1=CCCC(C)=C1CCC/C=C\C1=CCCNC1.
What is the InChIKey of (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?
The InChIKey is LNEADNNXOHXPFV-DWTULXQHSA-N. The full InChI is InChI=1S/C22H32N2/c1-4-10-22(23-3)21-15-8-11-18(2)20(21)14-7-5-6-12-19-13-9-16-24-17-19/h4,6,10,12-13,15,24H,5,7-9,11,14,16-17H2,1-3H3/b10-4-,12-6-,23-22+.
What are the key properties of (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?
(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 has a molecular weight of 324.51 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139353322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).