potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one

C46H95KN2O-2 — CID 172566628

IUPACpotassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one
SMILESCC.CCCCCCC(C)C(C)C.[CH2-]C(=O)CCCCCCCCCCC.[CH2-]CCCCCCCCCCCC.[H]/N=C(C)/C([CH2-])=C/CCN.[K+]
InChIInChI=1S/C13H25O.C13H27.C11H24.C7H13N2.C2H6.K/c1-3-4-5-6-7-8-9-10-11-12-13(2)14;1-3-5-7-9-11-13-12-10-8-6-4-2;1-5-6-7-8-9-11(4)10(2)3;1-6(7(2)9)4-3-5-8;1-2;/h2-12H2,1H3;1,3-13H2,2H3;10-11H,5-9H2,1-4H3;4,9H,1,3,5,8H2,2H3;1-2H3;/q2*-1;;-1;;+1/b;;;6-4+,9-7+;;
InChIKeySRIZIZVNTSYEEA-PUPRMHBVSA-N
MW731.38 g/mol
LogP12.86
Rot. Bonds29

About potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one

potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one (PubChem CID 172566628) has the molecular formula C46H95KN2O-2 and a molecular weight of 731.38 g/mol. Its IUPAC name is potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one.

Molecular Properties

Compound Namepotassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one
PubChem CID172566628
Molecular FormulaC46H95KN2O-2
Molecular Weight731.38 g/mol
Exact Mass730.71
IUPAC Namepotassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one
SMILESCC.CCCCCCC(C)C(C)C.[CH2-]C(=O)CCCCCCCCCCC.[CH2-]CCCCCCCCCCCC.[H]/N=C(C)/C([CH2-])=C/CCN.[K+]
InChIInChI=1S/C13H25O.C13H27.C11H24.C7H13N2.C2H6.K/c1-3-4-5-6-7-8-9-10-11-12-13(2)14;1-3-5-7-9-11-13-12-10-8-6-4-2;1-5-6-7-8-9-11(4)10(2)3;1-6(7(2)9)4-3-5-8;1-2;/h2-12H2,1H3;1,3-13H2,2H3;10-11H,5-9H2,1-4H3;4,9H,1,3,5,8H2,2H3;1-2H3;/q2*-1;;-1;;+1/b;;;6-4+,9-7+;;
InChIKeySRIZIZVNTSYEEA-PUPRMHBVSA-N
XLogP12.86
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.38
LogP ≤ 512.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[6-(Aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one
CID 90741095
(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
3,4-dimethyltetradecan-6-one;ethane;(NZ)-N-[(E)-6-ethyl-4-iminodec-6-en-5-ylidene]thiohydroxylamine;heptane
CID 177226604

Frequently Asked Questions

What is the IUPAC name of potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one?
The IUPAC name of potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one (CID 172566628) is potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one.
What is the SMILES notation for potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one?
The canonical SMILES for potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one is CC.CCCCCCC(C)C(C)C.[CH2-]C(=O)CCCCCCCCCCC.[CH2-]CCCCCCCCCCCC.[H]/N=C(C)/C([CH2-])=C/CCN.[K+].
What is the InChIKey of potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one?
The InChIKey is SRIZIZVNTSYEEA-PUPRMHBVSA-N. The full InChI is InChI=1S/C13H25O.C13H27.C11H24.C7H13N2.C2H6.K/c1-3-4-5-6-7-8-9-10-11-12-13(2)14;1-3-5-7-9-11-13-12-10-8-6-4-2;1-5-6-7-8-9-11(4)10(2)3;1-6(7(2)9)4-3-5-8;1-2;/h2-12H2,1H3;1,3-13H2,2H3;10-11H,5-9H2,1-4H3;4,9H,1,3,5,8H2,2H3;1-2H3;/q2*-1;;-1;;+1/b;;;6-4+,9-7+;;.
What are the key properties of potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one?
potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one has a molecular weight of 731.38 g/mol, XLogP of 12.86, 29 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one is sourced from PubChem (CID 172566628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).