ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine

C27H54N2 — CID 155589783

IUPACethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine
SMILESCC.CC.CC.CC.[H]/N=C/C1=C/C=C(CC)CC(C)(C)\C=C1\N=C\C(C)C(C)C
InChIInChI=1S/C19H30N2.4C2H6/c1-7-16-8-9-17(12-20)18(11-19(5,6)10-16)21-13-15(4)14(2)3;4*1-2/h8-9,11-15,20H,7,10H2,1-6H3;4*1-2H3/b16-8?,17-9-,18-11+,20-12+,21-13+;;;;
InChIKeyJAJAVVVWBGXNOC-CTACBTKGSA-N
MW406.74 g/mol
LogP9.68
Rot. Bonds5

About ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine

ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine (PubChem CID 155589783) has the molecular formula C27H54N2 and a molecular weight of 406.74 g/mol. Its IUPAC name is ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine.

Molecular Properties

Compound Nameethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine
PubChem CID155589783
Molecular FormulaC27H54N2
Molecular Weight406.74 g/mol
Exact Mass406.43
IUPAC Nameethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine
SMILESCC.CC.CC.CC.[H]/N=C/C1=C/C=C(CC)CC(C)(C)\C=C1\N=C\C(C)C(C)C
InChIInChI=1S/C19H30N2.4C2H6/c1-7-16-8-9-17(12-20)18(11-19(5,6)10-16)21-13-15(4)14(2)3;4*1-2/h8-9,11-15,20H,7,10H2,1-6H3;4*1-2H3/b16-8?,17-9-,18-11+,20-12+,21-13+;;;;
InChIKeyJAJAVVVWBGXNOC-CTACBTKGSA-N
XLogP9.68
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine with MolForge

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Related Compounds

3-methyl-N-[5-methyl-2-(3-methylbutyl)-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl]but-2-en-1-imine
CID 132153177
methanamine;2,2,3-trimethyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-3-(6-methylcyclohexa-2,4-dien-1-yl)butan-1-imine
CID 141774993
(2Z,4E,6E,8Z)-6-butan-2-yl-2,4,5-trimethyl-9-N-methylidenetetradeca-2,4,6,8-tetraene-1,9-diimine
CID 155315991
ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene
CID 155589593
ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine
CID 155589735
ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine
CID 155589753
(E,2E)-3-N-ethylidene-7-methyl-2-pent-3-ynylideneoct-3-ene-1,3-diimine
CID 169666268
N-[(Z)-2-imino-5-methylhex-3-en-3-yl]-4,4-dimethyl-2-methylidenepentan-1-imine
CID 144541876
N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine
CID 155589736
N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine
CID 155589754
(2E,4E,6Z,8E)-5-ethyl-9,10-dimethyl-7-methylidene-6-(2-methyliminoethylidene)undeca-2,4,8-trien-2-amine
CID 177354537

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine?
The IUPAC name of ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine (CID 155589783) is ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine.
What is the SMILES notation for ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine?
The canonical SMILES for ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine is CC.CC.CC.CC.[H]/N=C/C1=C/C=C(CC)CC(C)(C)\C=C1\N=C\C(C)C(C)C.
What is the InChIKey of ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine?
The InChIKey is JAJAVVVWBGXNOC-CTACBTKGSA-N. The full InChI is InChI=1S/C19H30N2.4C2H6/c1-7-16-8-9-17(12-20)18(11-19(5,6)10-16)21-13-15(4)14(2)3;4*1-2/h8-9,11-15,20H,7,10H2,1-6H3;4*1-2H3/b16-8?,17-9-,18-11+,20-12+,21-13+;;;;.
What are the key properties of ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine?
ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine has a molecular weight of 406.74 g/mol, XLogP of 9.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine is sourced from PubChem (CID 155589783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).