ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane

C25H55NS — CID 172567417

IUPACethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane
SMILESCC.CC.CC.CCC.CCCC/C=C(C)\C(=N/C)C(=C\CCSC)\CC
InChIInChI=1S/C16H29NS.C3H8.3C2H6/c1-6-8-9-11-14(3)16(17-4)15(7-2)12-10-13-18-5;1-3-2;3*1-2/h11-12H,6-10,13H2,1-5H3;3H2,1-2H3;3*1-2H3/b14-11-,15-12+,17-16+;;;;
InChIKeyJPRNKMXTPZNNRG-RGRHIURRSA-N
MW401.79 g/mol
LogP9.78
Rot. Bonds9

About ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane

ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane (PubChem CID 172567417) has the molecular formula C25H55NS and a molecular weight of 401.79 g/mol. Its IUPAC name is ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane.

Molecular Properties

Compound Nameethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane
PubChem CID172567417
Molecular FormulaC25H55NS
Molecular Weight401.79 g/mol
Exact Mass401.41
IUPAC Nameethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane
SMILESCC.CC.CC.CCC.CCCC/C=C(C)\C(=N/C)C(=C\CCSC)\CC
InChIInChI=1S/C16H29NS.C3H8.3C2H6/c1-6-8-9-11-14(3)16(17-4)15(7-2)12-10-13-18-5;1-3-2;3*1-2/h11-12H,6-10,13H2,1-5H3;3H2,1-2H3;3*1-2H3/b14-11-,15-12+,17-16+;;;;
InChIKeyJPRNKMXTPZNNRG-RGRHIURRSA-N
XLogP9.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.79
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane with MolForge

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Launch Full Analysis

Related Compounds

CID 123439129
CID 123439129
2-[(4Z)-4-ethylidene-2,3-dihydropyrrol-5-yl]ethyl-trimethyl-sulfanylidene-lambda6-sulfane
CID 123611983
N-(9-butylsulfanyl-3,7-dimethylnona-3,7-dienyl)propan-2-imine
CID 123988289
(2Z)-N,4-dimethyl-2-(2-methylpropylidene)thiophen-3-imine
CID 139473668
(Z)-but-2-ene;ethane;(2E)-2-ethylidene-N,4,5-trimethylthiophen-3-imine
CID 143718215
(6Z)-6-[(E)-2,3-dimethylpent-2-enylidene]-N-methyl-4-[(1Z,3E)-2-methyl-1-methylsulfanylhexa-1,3-dienyl]-2-propylcyclohexa-2,4-dien-1-imine
CID 146488241
(4E,5Z)-2-ethenylsulfanyl-N-methyl-4-prop-2-enylideneocta-1,5,7-trien-3-imine
CID 166770520
ethane;N-ethyl-4-methyl-2-propan-2-ylidenethiophen-3-imine
CID 168228188
(Z)-5-[(Z)-but-2-en-2-yl]sulfanyl-3-ethyl-N-methylpent-3-en-2-imine
CID 143331734
(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine
CID 172567418

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane?
The IUPAC name of ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane (CID 172567417) is ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane.
What is the SMILES notation for ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane?
The canonical SMILES for ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane is CC.CC.CC.CCC.CCCC/C=C(C)\C(=N/C)C(=C\CCSC)\CC.
What is the InChIKey of ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane?
The InChIKey is JPRNKMXTPZNNRG-RGRHIURRSA-N. The full InChI is InChI=1S/C16H29NS.C3H8.3C2H6/c1-6-8-9-11-14(3)16(17-4)15(7-2)12-10-13-18-5;1-3-2;3*1-2/h11-12H,6-10,13H2,1-5H3;3H2,1-2H3;3*1-2H3/b14-11-,15-12+,17-16+;;;;.
What are the key properties of ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane?
ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane has a molecular weight of 401.79 g/mol, XLogP of 9.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,6Z)-4-ethyl-N,6-dimethyl-1-methylsulfanylundeca-3,6-dien-5-imine;propane is sourced from PubChem (CID 172567417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).