2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one

C41H84N2O2S — CID 177225593

IUPAC2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one
SMILESCC.CCC(C)C(C)C.CCCCCCCCCCCCCC(=O)C(C)C.[H]/N=C(OCCCCCC)/C(=N\S)C(=C/CCC)/CC
InChIInChI=1S/C17H34O.C15H28N2OS.C7H16.C2H6/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)16(2)3;1-4-7-9-10-12-18-15(16)14(17-19)13(6-3)11-8-5-2;1-5-7(4)6(2)3;1-2/h16H,4-15H2,1-3H3;11,16,19H,4-10,12H2,1-3H3;6-7H,5H2,1-4H3;1-2H3/b;13-11+,16-15-,17-14-;;
InChIKeyLHIPAYNSVIGTMA-LQQGJZFMSA-N
MW669.20 g/mol
LogP14.61
Rot. Bonds25

About 2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one

2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one (PubChem CID 177225593) has the molecular formula C41H84N2O2S and a molecular weight of 669.20 g/mol. Its IUPAC name is 2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one.

Molecular Properties

Compound Name2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one
PubChem CID177225593
Molecular FormulaC41H84N2O2S
Molecular Weight669.20 g/mol
Exact Mass668.63
IUPAC Name2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one
SMILESCC.CCC(C)C(C)C.CCCCCCCCCCCCCC(=O)C(C)C.[H]/N=C(OCCCCCC)/C(=N\S)C(=C/CCC)/CC
InChIInChI=1S/C17H34O.C15H28N2OS.C7H16.C2H6/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)16(2)3;1-4-7-9-10-12-18-15(16)14(17-19)13(6-3)11-8-5-2;1-5-7(4)6(2)3;1-2/h16H,4-15H2,1-3H3;11,16,19H,4-10,12H2,1-3H3;6-7H,5H2,1-4H3;1-2H3/b;13-11+,16-15-,17-14-;;
InChIKeyLHIPAYNSVIGTMA-LQQGJZFMSA-N
XLogP14.61
TPSA62.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.20
LogP ≤ 514.61
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 2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one?
The IUPAC name of 2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one (CID 177225593) is 2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one.
What is the SMILES notation for 2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one?
The canonical SMILES for 2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one is CC.CCC(C)C(C)C.CCCCCCCCCCCCCC(=O)C(C)C.[H]/N=C(OCCCCCC)/C(=N\S)C(=C/CCC)/CC.
What is the InChIKey of 2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one?
The InChIKey is LHIPAYNSVIGTMA-LQQGJZFMSA-N. The full InChI is InChI=1S/C17H34O.C15H28N2OS.C7H16.C2H6/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)16(2)3;1-4-7-9-10-12-18-15(16)14(17-19)13(6-3)11-8-5-2;1-5-7(4)6(2)3;1-2/h16H,4-15H2,1-3H3;11,16,19H,4-10,12H2,1-3H3;6-7H,5H2,1-4H3;1-2H3/b;13-11+,16-15-,17-14-;;.
What are the key properties of 2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one?
2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one has a molecular weight of 669.20 g/mol, XLogP of 14.61, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylpentane;ethane;hexyl (E,2Z)-3-ethyl-2-sulfanyliminohept-3-enimidate;2-methylhexadecan-3-one is sourced from PubChem (CID 177225593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).