ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine

C30H49F3N2 — CID 143242558

IUPACethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine
SMILESC=C/C(=C\C/C=C(\C)C1=CC=C(CNC(CC)CCCN(C)CC(C)C)CC=C1)C(F)(F)F.CC
InChIInChI=1S/C28H43F3N2.C2H6/c1-7-26(28(29,30)31)15-9-12-23(5)25-14-10-13-24(17-18-25)20-32-27(8-2)16-11-19-33(6)21-22(3)4;1-2/h7,10,12,14-15,17-18,22,27,32H,1,8-9,11,13,16,19-21H2,2-6H3;1-2H3/b23-12+,26-15+;
InChIKeyKZXSPGAYZVNWHR-CSPABLBWSA-N
MW494.73 g/mol
LogP8.57
Rot. Bonds14

About ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine

ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine (PubChem CID 143242558) has the molecular formula C30H49F3N2 and a molecular weight of 494.73 g/mol. Its IUPAC name is ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine.

Molecular Properties

Compound Nameethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine
PubChem CID143242558
Molecular FormulaC30H49F3N2
Molecular Weight494.73 g/mol
Exact Mass494.38
IUPAC Nameethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine
SMILESC=C/C(=C\C/C=C(\C)C1=CC=C(CNC(CC)CCCN(C)CC(C)C)CC=C1)C(F)(F)F.CC
InChIInChI=1S/C28H43F3N2.C2H6/c1-7-26(28(29,30)31)15-9-12-23(5)25-14-10-13-24(17-18-25)20-32-27(8-2)16-11-19-33(6)21-22(3)4;1-2/h7,10,12,14-15,17-18,22,27,32H,1,8-9,11,13,16,19-21H2,2-6H3;1-2H3/b23-12+,26-15+;
InChIKeyKZXSPGAYZVNWHR-CSPABLBWSA-N
XLogP8.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.73
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine with MolForge

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Related Compounds

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CID 123464797
(Z,4E)-4-[(E)-dec-3-enylidene]-N-[(2E)-2-ethenylpenta-2,4-dienyl]-N'-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trienyl]pent-2-ene-1,5-diamine
CID 126659142
N-[(3Z,5E)-8,8,8-trifluoro-3-[(Z)-prop-1-enyl]octa-3,5-dienyl]cyclohexanamine
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CID 135269232
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CID 135278130
4-methyl-N-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dienyl]cyclohept-2-en-1-amine
CID 138662155
(6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine
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1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine
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N',N'-diethyl-N-[[5-[(3E,6Z)-9,9,9-trifluoronona-3,6-dien-4-yl]cyclohepta-1,4,6-trien-1-yl]methyl]ethane-1,2-diamine;ethane
CID 143242533

Frequently Asked Questions

What is the IUPAC name of ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine?
The IUPAC name of ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine (CID 143242558) is ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine.
What is the SMILES notation for ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine?
The canonical SMILES for ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine is C=C/C(=C\C/C=C(\C)C1=CC=C(CNC(CC)CCCN(C)CC(C)C)CC=C1)C(F)(F)F.CC.
What is the InChIKey of ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine?
The InChIKey is KZXSPGAYZVNWHR-CSPABLBWSA-N. The full InChI is InChI=1S/C28H43F3N2.C2H6/c1-7-26(28(29,30)31)15-9-12-23(5)25-14-10-13-24(17-18-25)20-32-27(8-2)16-11-19-33(6)21-22(3)4;1-2/h7,10,12,14-15,17-18,22,27,32H,1,8-9,11,13,16,19-21H2,2-6H3;1-2H3/b23-12+,26-15+;.
What are the key properties of ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine?
ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine has a molecular weight of 494.73 g/mol, XLogP of 8.57, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N-methyl-1-N-(2-methylpropyl)-4-N-[[4-[(2E,5E)-6-(trifluoromethyl)octa-2,5,7-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]methyl]hexane-1,4-diamine is sourced from PubChem (CID 143242558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).