acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane

C36H62F3N3 — CID 178040177

IUPACacetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane
SMILESC#C.C/C=C\C(=C/C(=C/CC)C(F)(F)F)C/C=C1/C(N/C(=N/C)C2=C(C)CCC2)CCCN1C.CC.CC.CCCC
InChIInChI=1S/C26H38F3N3.C4H10.2C2H6.C2H2/c1-6-10-20(18-21(11-7-2)26(27,28)29)15-16-24-23(14-9-17-32(24)5)31-25(30-4)22-13-8-12-19(22)3;1-3-4-2;3*1-2/h6,10-11,16,18,23H,7-9,12-15,17H2,1-5H3,(H,30,31);3-4H2,1-2H3;2*1-2H3;1-2H/b10-6-,20-18+,21-11-,24-16-;;;;
InChIKeyIJDYQNIFPJYNBS-XWGFCZFCSA-N
MW593.91 g/mol
LogP10.98
Rot. Bonds8

About acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane

acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane (PubChem CID 178040177) has the molecular formula C36H62F3N3 and a molecular weight of 593.91 g/mol. Its IUPAC name is acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane.

Molecular Properties

Compound Nameacetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane
PubChem CID178040177
Molecular FormulaC36H62F3N3
Molecular Weight593.91 g/mol
Exact Mass593.49
IUPAC Nameacetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane
SMILESC#C.C/C=C\C(=C/C(=C/CC)C(F)(F)F)C/C=C1/C(N/C(=N/C)C2=C(C)CCC2)CCCN1C.CC.CC.CCCC
InChIInChI=1S/C26H38F3N3.C4H10.2C2H6.C2H2/c1-6-10-20(18-21(11-7-2)26(27,28)29)15-16-24-23(14-9-17-32(24)5)31-25(30-4)22-13-8-12-19(22)3;1-3-4-2;3*1-2/h6,10-11,16,18,23H,7-9,12-15,17H2,1-5H3,(H,30,31);3-4H2,1-2H3;2*1-2H3;1-2H/b10-6-,20-18+,21-11-,24-16-;;;;
InChIKeyIJDYQNIFPJYNBS-XWGFCZFCSA-N
XLogP10.98
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.91
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane with MolForge

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Related Compounds

3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine
CID 167047778
(3E)-N-[(E)-but-1-enyl]-3-[1-(3-methylpiperazin-1-yl)ethylidene]-4-(trifluoromethyl)pyrrol-2-amine
CID 168184846
(3E)-N-[(E)-but-1-enyl]-5-methyl-3-[1-(3-methylpiperazin-1-yl)ethylidene]-4-(trifluoromethyl)-1H-pyrrol-2-imine
CID 168186058
(3E)-N-[(E)-but-1-enyl]-3-[1-(2-methylpiperazin-1-yl)ethylidene]-4-(trifluoromethyl)pyrrol-2-amine
CID 168186220
(3E)-N-[(E)-but-1-enyl]-3-[1-(3-methylpiperazin-1-yl)ethylidene]-4-(2,2,3-trifluoropropyl)pyrrol-2-amine
CID 168186347
(2R)-N-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidin-3-yl]-2-ethyl-4-(trifluoromethyl)-1,2-dihydropyrrol-5-imine;ethane
CID 178040168
(2R)-N-[(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidin-3-yl]-2-ethyl-4-(trifluoromethyl)-1,2-dihydropyrrol-5-imine
CID 178040169
N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide
CID 178040178
acetylene;ethane;(4Z)-6-[4-[1-[(2E)-6-fluoro-2-methylhepta-2,4-dienyl]piperidin-4-yl]piperazin-1-yl]-N-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-3,5-dimethyl-6-methyliminohexa-1,4-dien-2-amine
CID 143279909
1,1-difluoroethane;1,3-dimethylbenzene-6-ide;ethane;N-methyl-1-(2-methylcyclopenten-1-yl)-1-piperazin-1-ylmethanimine;uranium(2+)
CID 176921924

Frequently Asked Questions

What is the IUPAC name of acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane?
The IUPAC name of acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane (CID 178040177) is acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane.
What is the SMILES notation for acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane?
The canonical SMILES for acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane is C#C.C/C=C\C(=C/C(=C/CC)C(F)(F)F)C/C=C1/C(N/C(=N/C)C2=C(C)CCC2)CCCN1C.CC.CC.CCCC.
What is the InChIKey of acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane?
The InChIKey is IJDYQNIFPJYNBS-XWGFCZFCSA-N. The full InChI is InChI=1S/C26H38F3N3.C4H10.2C2H6.C2H2/c1-6-10-20(18-21(11-7-2)26(27,28)29)15-16-24-23(14-9-17-32(24)5)31-25(30-4)22-13-8-12-19(22)3;1-3-4-2;3*1-2/h6,10-11,16,18,23H,7-9,12-15,17H2,1-5H3,(H,30,31);3-4H2,1-2H3;2*1-2H3;1-2H/b10-6-,20-18+,21-11-,24-16-;;;;.
What are the key properties of acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane?
acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane has a molecular weight of 593.91 g/mol, XLogP of 10.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;butane;N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide;ethane is sourced from PubChem (CID 178040177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).