potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate

C27H51KN2O4 — CID 101355855

IUPACpotassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate
SMILESCCCCCCCCCCC/C([O-])=N/CCCCC(NC(=O)CC(C)CC(C)(C)C)C(=O)O.[K+]
InChIInChI=1S/C27H52N2O4.K/c1-6-7-8-9-10-11-12-13-14-18-24(30)28-19-16-15-17-23(26(32)33)29-25(31)20-22(2)21-27(3,4)5;/h22-23H,6-21H2,1-5H3,(H,28,30)(H,29,31)(H,32,33);/q;+1/p-1
InChIKeyIVGXTRMJFNEEJE-UHFFFAOYSA-M
MW506.81 g/mol
LogP2.87
Rot. Bonds20

About potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate

potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate (PubChem CID 101355855) has the molecular formula C27H51KN2O4 and a molecular weight of 506.81 g/mol. Its IUPAC name is potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate.

Molecular Properties

Compound Namepotassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate
PubChem CID101355855
Molecular FormulaC27H51KN2O4
Molecular Weight506.81 g/mol
Exact Mass506.35
IUPAC Namepotassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate
SMILESCCCCCCCCCCC/C([O-])=N/CCCCC(NC(=O)CC(C)CC(C)(C)C)C(=O)O.[K+]
InChIInChI=1S/C27H52N2O4.K/c1-6-7-8-9-10-11-12-13-14-18-24(30)28-19-16-15-17-23(26(32)33)29-25(31)20-22(2)21-27(3,4)5;/h22-23H,6-21H2,1-5H3,(H,28,30)(H,29,31)(H,32,33);/q;+1/p-1
InChIKeyIVGXTRMJFNEEJE-UHFFFAOYSA-M
XLogP2.87
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.81
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate
CID 102408292
(2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid
CID 101341887
6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid
CID 169290786
(2S)-2-(3-methyldodecanoylamino)pentanedioic acid
CID 90258202
zinc (2S)-2-amino-6-(1-oxidohexadecylideneamino)hexanoate
CID 6454261
(2R)-2-(3,5-dimethylhex-5-enoylamino)hexanoic acid
CID 89000831
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-2-(3,5-dimethylhexanoylamino)hexanoic acid
CID 120614230
2-(7-methyloctanoylamino)hexanoic acid
CID 118160586
(2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid
CID 114004733
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide
CID 24741978

Frequently Asked Questions

What is the IUPAC name of potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate?
The IUPAC name of potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate (CID 101355855) is potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate.
What is the SMILES notation for potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate?
The canonical SMILES for potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate is CCCCCCCCCCC/C([O-])=N/CCCCC(NC(=O)CC(C)CC(C)(C)C)C(=O)O.[K+].
What is the InChIKey of potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate?
The InChIKey is IVGXTRMJFNEEJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H52N2O4.K/c1-6-7-8-9-10-11-12-13-14-18-24(30)28-19-16-15-17-23(26(32)33)29-25(31)20-22(2)21-27(3,4)5;/h22-23H,6-21H2,1-5H3,(H,28,30)(H,29,31)(H,32,33);/q;+1/p-1.
What are the key properties of potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate?
potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate has a molecular weight of 506.81 g/mol, XLogP of 2.87, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate is sourced from PubChem (CID 101355855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).