dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate

C24H35K2NO5+2 — CID 160756345

IUPACdipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate
SMILESCCCCCCCCCC(C)C(=O)Nc1ccc(C=C(C(=O)OC)C(=O)OC)cc1.[K+].[K+]
InChIInChI=1S/C24H35NO5.2K/c1-5-6-7-8-9-10-11-12-18(2)22(26)25-20-15-13-19(14-16-20)17-21(23(27)29-3)24(28)30-4;;/h13-18H,5-12H2,1-4H3,(H,25,26);;/q;2*+1
InChIKeyOAGSKFIGWFAYJJ-UHFFFAOYSA-N
MW495.74 g/mol
LogP-0.86
Rot. Bonds13

About dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate

dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate (PubChem CID 160756345) has the molecular formula C24H35K2NO5+2 and a molecular weight of 495.74 g/mol. Its IUPAC name is dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate
PubChem CID160756345
Molecular FormulaC24H35K2NO5+2
Molecular Weight495.74 g/mol
Exact Mass495.18
IUPAC Namedipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate
SMILESCCCCCCCCCC(C)C(=O)Nc1ccc(C=C(C(=O)OC)C(=O)OC)cc1.[K+].[K+]
InChIInChI=1S/C24H35NO5.2K/c1-5-6-7-8-9-10-11-12-18(2)22(26)25-20-15-13-19(14-16-20)17-21(23(27)29-3)24(28)30-4;;/h13-18H,5-12H2,1-4H3,(H,25,26);;/q;2*+1
InChIKeyOAGSKFIGWFAYJJ-UHFFFAOYSA-N
XLogP-0.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.74
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-pyridin-4-yldodecanamide
CID 175060967
(2S)-N-(4-acetamidophenyl)-2-methylpentanamide
CID 670216
N-(4-hydroxyphenyl)-2-methylpentanamide
CID 43210200
2-methyl-N-phenylpentanamide
CID 4627801
potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate
CID 23680471
N-[4-(bromomethyl)phenyl]-2-methylpentanamide
CID 114310848
3-amino-2-methyl-N-(4-pentylphenyl)propanamide
CID 62670377
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
[amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium
CID 21349582
N-methyl-4-(2-methylpentanoylamino)benzamide
CID 75981619
methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate
CID 19926846
2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide
CID 57116569

Frequently Asked Questions

What is the IUPAC name of dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate?
The IUPAC name of dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate (CID 160756345) is dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate.
What is the SMILES notation for dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate?
The canonical SMILES for dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate is CCCCCCCCCC(C)C(=O)Nc1ccc(C=C(C(=O)OC)C(=O)OC)cc1.[K+].[K+].
What is the InChIKey of dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate?
The InChIKey is OAGSKFIGWFAYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5.2K/c1-5-6-7-8-9-10-11-12-18(2)22(26)25-20-15-13-19(14-16-20)17-21(23(27)29-3)24(28)30-4;;/h13-18H,5-12H2,1-4H3,(H,25,26);;/q;2*+1.
What are the key properties of dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate?
dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate has a molecular weight of 495.74 g/mol, XLogP of -0.86, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;dimethyl 2-[[4-(2-methylundecanoylamino)phenyl]methylidene]propanedioate is sourced from PubChem (CID 160756345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).