ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine

C28H48N2 — CID 142087461

IUPACethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine
SMILESC=C/C=N/C1=C(C)CCC(C=C)=C(/C=C\C)C1=C1CCN(C)CC1.CC.CC.CC
InChIInChI=1S/C22H30N2.3C2H6/c1-6-9-20-18(8-3)11-10-17(4)22(23-14-7-2)21(20)19-12-15-24(5)16-13-19;3*1-2/h6-9,14H,2-3,10-13,15-16H2,1,4-5H3;3*1-2H3/b9-6-,23-14+;;;
InChIKeyUFZHQMMOBWGLSP-CLAWMFEHSA-N
MW412.71 g/mol
LogP8.47
Rot. Bonds4

About ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine

ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine (PubChem CID 142087461) has the molecular formula C28H48N2 and a molecular weight of 412.71 g/mol. Its IUPAC name is ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine.

Molecular Properties

Compound Nameethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine
PubChem CID142087461
Molecular FormulaC28H48N2
Molecular Weight412.71 g/mol
Exact Mass412.38
IUPAC Nameethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine
SMILESC=C/C=N/C1=C(C)CCC(C=C)=C(/C=C\C)C1=C1CCN(C)CC1.CC.CC.CC
InChIInChI=1S/C22H30N2.3C2H6/c1-6-9-20-18(8-3)11-10-17(4)22(23-14-7-2)21(20)19-12-15-24(5)16-13-19;3*1-2/h6-9,14H,2-3,10-13,15-16H2,1,4-5H3;3*1-2H3/b9-6-,23-14+;;;
InChIKeyUFZHQMMOBWGLSP-CLAWMFEHSA-N
XLogP8.47
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.71
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine with MolForge

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Related Compounds

N,5,6-trimethyl-1-[(3-methylcyclohepta-1,4,6-trien-1-yl)methyl]-2,3-dihydropyridin-4-imine
CID 91314131
(1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine
CID 136621642
(6Z,8E)-6-ethyl-8-piperidin-1-yl-5,10-dihydro-1,4-diazecine
CID 139420142
(2E,5E,7E,9Z)-N-ethenyl-6,7-diethyl-3-methyl-2-piperidin-1-yldodeca-2,5,7,9,11-pentaen-4-imine;methane
CID 141961098
1-[(Z)-but-2-en-2-yl]piperidine;(E)-4-cyclohepta-1,6-dien-1-yl-3-ethyl-N-prop-1-en-2-ylhex-3-en-2-imine;ethane;hydrochloride
CID 141961249
(2E)-3-(4-ethenylidenepiperidin-1-yl)-N-methylpenta-2,4-dien-1-imine
CID 142084236
(2Z)-N-methyl-2-(1-methylpiperidin-2-yl)penta-2,4-dien-1-imine
CID 143420751
ethane;(2E)-N-methyl-2-(1-methyl-3-methylidenepiperidin-2-ylidene)ethanimine
CID 143610086
(E)-N-ethenyl-3-[(3E)-1-ethyl-4-methylidene-3-prop-2-enylidenepiperidin-2-yl]prop-2-en-1-imine
CID 143866486
N,N-dimethyl-1-[(1E)-1-(5-methylidene-2,3-dihydropyridin-4-ylidene)prop-2-enyl]piperidin-4-amine
CID 144729414
ethane;N-methyl-1-[1-methyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydroazepin-6-yl]methanimine
CID 145121617
N,3-diethyl-N-[(3E)-3-ethyl-5-ethyliminopenta-1,3-dien-2-yl]-4-propylcyclohepta-2,4,6-trien-1-amine
CID 167083507

Frequently Asked Questions

What is the IUPAC name of ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine?
The IUPAC name of ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine (CID 142087461) is ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine.
What is the SMILES notation for ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine?
The canonical SMILES for ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine is C=C/C=N/C1=C(C)CCC(C=C)=C(/C=C\C)C1=C1CCN(C)CC1.CC.CC.CC.
What is the InChIKey of ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine?
The InChIKey is UFZHQMMOBWGLSP-CLAWMFEHSA-N. The full InChI is InChI=1S/C22H30N2.3C2H6/c1-6-9-20-18(8-3)11-10-17(4)22(23-14-7-2)21(20)19-12-15-24(5)16-13-19;3*1-2/h6-9,14H,2-3,10-13,15-16H2,1,4-5H3;3*1-2H3/b9-6-,23-14+;;;.
What are the key properties of ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine?
ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine has a molecular weight of 412.71 g/mol, XLogP of 8.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[5-ethenyl-2-methyl-7-(1-methylpiperidin-4-ylidene)-6-[(Z)-prop-1-enyl]cyclohepta-1,5-dien-1-yl]prop-2-en-1-imine is sourced from PubChem (CID 142087461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).