ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine

C22H42N2S — CID 143796788

IUPACethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine
SMILESC=C(/C=C\C)C(=C)/C=C(\C)NCC.CC.CCSNC1CCCCC1
InChIInChI=1S/C12H19N.C8H17NS.C2H6/c1-6-8-10(3)11(4)9-12(5)13-7-2;1-2-10-9-8-6-4-3-5-7-8;1-2/h6,8-9,13H,3-4,7H2,1-2,5H3;8-9H,2-7H2,1H3;1-2H3/b8-6-,12-9+;;
InChIKeyFYBIJZAHMBVRPU-JMLAAAMTSA-N
MW366.66 g/mol
LogP6.79
Rot. Bonds8

About ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine

ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine (PubChem CID 143796788) has the molecular formula C22H42N2S and a molecular weight of 366.66 g/mol. Its IUPAC name is ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine.

Molecular Properties

Compound Nameethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine
PubChem CID143796788
Molecular FormulaC22H42N2S
Molecular Weight366.66 g/mol
Exact Mass366.31
IUPAC Nameethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine
SMILESC=C(/C=C\C)C(=C)/C=C(\C)NCC.CC.CCSNC1CCCCC1
InChIInChI=1S/C12H19N.C8H17NS.C2H6/c1-6-8-10(3)11(4)9-12(5)13-7-2;1-2-10-9-8-6-4-3-5-7-8;1-2/h6,8-9,13H,3-4,7H2,1-2,5H3;8-9H,2-7H2,1H3;1-2H3/b8-6-,12-9+;;
InChIKeyFYBIJZAHMBVRPU-JMLAAAMTSA-N
XLogP6.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[6-[[(4Z,6Z)-3-methylidene-8-sulfanylnona-1,4,6-trien-2-yl]amino]hexylamino]ethenyl]cyclohepta-1,4-diene-1-thiol
CID 126714266
N-[3-(cyclohexylamino)propyl]-N'-[(5E)-5-methylocta-1,5,7-trien-2-yl]hexane-1,6-diamine
CID 135231892
1-[[4-ethenyl-3-[(1Z,3Z)-penta-1,3-dienyl]cyclohexa-1,3-dien-1-yl]amino]ethanethiol
CID 141853667
ethane;(1Z,3E)-2-N-ethyl-4,8-dimethyl-1-methylsulfanylnona-1,3,7-triene-2,5-diamine
CID 142083729
N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene
CID 142221918
ethane;(3Z,7E)-7-ethyl-N,10-dimethyl-6-methylidenetrideca-1,3,7,9,12-pentaen-4-amine;N-methylmethanamine;2-methylsulfanylpropane;propane
CID 143376744
(2Z,4E)-8-[[(E)-but-2-en-2-yl]amino]-5-ethenyl-6-ethylocta-2,4-diene-1-thiol;ethane;methylcyclohexane;propane
CID 144866785
ethane;3-ethyl-4-methylpenta-1,3-diene;N-prop-1-en-2-ylcyclohexanamine
CID 155724054
N-[(2E,6Z)-4-(1-ethenylprop-2-enylidene)-6-methyl-5-methylideneocta-2,6-dien-2-yl]cyclohexanamine
CID 156099732
2-Amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol
CID 163634676

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine?
The IUPAC name of ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine (CID 143796788) is ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine.
What is the SMILES notation for ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine?
The canonical SMILES for ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine is C=C(/C=C\C)C(=C)/C=C(\C)NCC.CC.CCSNC1CCCCC1.
What is the InChIKey of ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine?
The InChIKey is FYBIJZAHMBVRPU-JMLAAAMTSA-N. The full InChI is InChI=1S/C12H19N.C8H17NS.C2H6/c1-6-8-10(3)11(4)9-12(5)13-7-2;1-2-10-9-8-6-4-3-5-7-8;1-2/h6,8-9,13H,3-4,7H2,1-2,5H3;8-9H,2-7H2,1H3;1-2H3/b8-6-,12-9+;;.
What are the key properties of ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine?
ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine has a molecular weight of 366.66 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,6Z)-N-ethyl-4,5-dimethylideneocta-2,6-dien-2-amine;N-ethylsulfanylcyclohexanamine is sourced from PubChem (CID 143796788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).