3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane

C37H76N2OS — CID 177226604

IUPAC3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane
SMILESCC.CCCCCCC.CCCCCCCCC(=O)CC(C)C(C)CC.[H]/N=C(CCC)/C(=N\S)C(=C/CCC)/CC
InChIInChI=1S/C16H32O.C12H22N2S.C7H16.C2H6/c1-5-7-8-9-10-11-12-16(17)13-15(4)14(3)6-2;1-4-7-9-10(6-3)12(14-15)11(13)8-5-2;1-3-5-7-6-4-2;1-2/h14-15H,5-13H2,1-4H3;9,13,15H,4-8H2,1-3H3;3-7H2,1-2H3;1-2H3/b;10-9+,13-11+,14-12-;;
InChIKeyNNOQXCXBRNGVSX-KPAALKHOSA-N
MW597.10 g/mol
LogP13.61
Rot. Bonds22

About 3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane

3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane (PubChem CID 177226604) has the molecular formula C37H76N2OS and a molecular weight of 597.10 g/mol. Its IUPAC name is 3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane.

Molecular Properties

Compound Name3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane
PubChem CID177226604
Molecular FormulaC37H76N2OS
Molecular Weight597.10 g/mol
Exact Mass596.57
IUPAC Name3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane
SMILESCC.CCCCCCC.CCCCCCCCC(=O)CC(C)C(C)CC.[H]/N=C(CCC)/C(=N\S)C(=C/CCC)/CC
InChIInChI=1S/C16H32O.C12H22N2S.C7H16.C2H6/c1-5-7-8-9-10-11-12-16(17)13-15(4)14(3)6-2;1-4-7-9-10(6-3)12(14-15)11(13)8-5-2;1-3-5-7-6-4-2;1-2/h14-15H,5-13H2,1-4H3;9,13,15H,4-8H2,1-3H3;3-7H2,1-2H3;1-2H3/b;10-9+,13-11+,14-12-;;
InChIKeyNNOQXCXBRNGVSX-KPAALKHOSA-N
XLogP13.61
TPSA53.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.10
LogP ≤ 513.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one
CID 90875133
(E)-8-imino-3-methyl-7-methylideneundec-9-en-2-one
CID 123151880
4,5-Dimethyl-6-propanimidoyldeca-1,6-dien-3-one
CID 123237655
9-Imino-3,7,10-trimethylundeca-7,10-dien-2-one
CID 123272303
6-Imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one
CID 123497107
1-[7-Ethyl-5-(2-ethyl-4-imino-1-methylcyclohex-2-en-1-yl)-2,6-dimethylcyclononyl]ethanone
CID 143857915
4-imino-2,5,6-trimethyl-3-[(E)-2,5,7,7-tetramethylnon-4-en-2-yl]cyclohex-2-en-1-one
CID 144410249
4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one
CID 163456522
(3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one
CID 163985030
potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one
CID 172566628
3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate
CID 177225459
2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one
CID 177225593

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane?
The IUPAC name of 3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane (CID 177226604) is 3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane.
What is the SMILES notation for 3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane?
The canonical SMILES for 3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane is CC.CCCCCCC.CCCCCCCCC(=O)CC(C)C(C)CC.[H]/N=C(CCC)/C(=N\S)C(=C/CCC)/CC.
What is the InChIKey of 3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane?
The InChIKey is NNOQXCXBRNGVSX-KPAALKHOSA-N. The full InChI is InChI=1S/C16H32O.C12H22N2S.C7H16.C2H6/c1-5-7-8-9-10-11-12-16(17)13-15(4)14(3)6-2;1-4-7-9-10(6-3)12(14-15)11(13)8-5-2;1-3-5-7-6-4-2;1-2/h14-15H,5-13H2,1-4H3;9,13,15H,4-8H2,1-3H3;3-7H2,1-2H3;1-2H3/b;10-9+,13-11+,14-12-;;.
What are the key properties of 3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane?
3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane has a molecular weight of 597.10 g/mol, XLogP of 13.61, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane is sourced from PubChem (CID 177226604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).