3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate

C33H66N2O2S — CID 177225459

IUPAC3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate
SMILESCC.CCCCCCCCC(=O)CC(C)C(C)CC.[H]/N=C(OCCCCCC)/C(=N\S)C(=C/CCC)/CC
InChIInChI=1S/C16H32O.C15H28N2OS.C2H6/c1-5-7-8-9-10-11-12-16(17)13-15(4)14(3)6-2;1-4-7-9-10-12-18-15(16)14(17-19)13(6-3)11-8-5-2;1-2/h14-15H,5-13H2,1-4H3;11,16,19H,4-10,12H2,1-3H3;1-2H3/b;13-11+,16-15-,17-14-;
InChIKeyMIGPKVHPNDGAIV-XVJCEMQTSA-N
MW554.97 g/mol
LogP11.39
Rot. Bonds21

About 3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate

3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate (PubChem CID 177225459) has the molecular formula C33H66N2O2S and a molecular weight of 554.97 g/mol. Its IUPAC name is 3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate.

Molecular Properties

Compound Name3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate
PubChem CID177225459
Molecular FormulaC33H66N2O2S
Molecular Weight554.97 g/mol
Exact Mass554.48
IUPAC Name3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate
SMILESCC.CCCCCCCCC(=O)CC(C)C(C)CC.[H]/N=C(OCCCCCC)/C(=N\S)C(=C/CCC)/CC
InChIInChI=1S/C16H32O.C15H28N2OS.C2H6/c1-5-7-8-9-10-11-12-16(17)13-15(4)14(3)6-2;1-4-7-9-10-12-18-15(16)14(17-19)13(6-3)11-8-5-2;1-2/h14-15H,5-13H2,1-4H3;11,16,19H,4-10,12H2,1-3H3;1-2H3/b;13-11+,16-15-,17-14-;
InChIKeyMIGPKVHPNDGAIV-XVJCEMQTSA-N
XLogP11.39
TPSA62.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.97
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate?
The IUPAC name of 3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate (CID 177225459) is 3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate.
What is the SMILES notation for 3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate?
The canonical SMILES for 3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate is CC.CCCCCCCCC(=O)CC(C)C(C)CC.[H]/N=C(OCCCCCC)/C(=N\S)C(=C/CCC)/CC.
What is the InChIKey of 3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate?
The InChIKey is MIGPKVHPNDGAIV-XVJCEMQTSA-N. The full InChI is InChI=1S/C16H32O.C15H28N2OS.C2H6/c1-5-7-8-9-10-11-12-16(17)13-15(4)14(3)6-2;1-4-7-9-10-12-18-15(16)14(17-19)13(6-3)11-8-5-2;1-2/h14-15H,5-13H2,1-4H3;11,16,19H,4-10,12H2,1-3H3;1-2H3/b;13-11+,16-15-,17-14-;.
What are the key properties of 3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate?
3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate has a molecular weight of 554.97 g/mol, XLogP of 11.39, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyltetradecan-6-one;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate is sourced from PubChem (CID 177225459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).