sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate

C12H19N2NaO2 — CID 143992147

IUPACsodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate
SMILESC=C(C)c1nc(CCC)[nH]c1C(=O)[O-].CC.[Na+]
InChIInChI=1S/C10H14N2O2.C2H6.Na/c1-4-5-7-11-8(6(2)3)9(12-7)10(13)14;1-2;/h2,4-5H2,1,3H3,(H,11,12)(H,13,14);1-2H3;/q;;+1/p-1
InChIKeyIPSSUOJTODIEFW-UHFFFAOYSA-M
MW246.29 g/mol
LogP-1.21
Rot. Bonds4

About sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate

sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate (PubChem CID 143992147) has the molecular formula C12H19N2NaO2 and a molecular weight of 246.29 g/mol. Its IUPAC name is sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namesodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate
PubChem CID143992147
Molecular FormulaC12H19N2NaO2
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC Namesodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate
SMILESC=C(C)c1nc(CCC)[nH]c1C(=O)[O-].CC.[Na+]
InChIInChI=1S/C10H14N2O2.C2H6.Na/c1-4-5-7-11-8(6(2)3)9(12-7)10(13)14;1-2;/h2,4-5H2,1,3H3,(H,11,12)(H,13,14);1-2H3;/q;;+1/p-1
InChIKeyIPSSUOJTODIEFW-UHFFFAOYSA-M
XLogP-1.21
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-diisopropyl-1H-imidazole-4-carboxylic acid
CID 3011558
2,5-ditert-butyl-1H-imidazole-4-carboxylic acid
CID 3011560
4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
CID 90339381
4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
CID 144527829
4-acetyl-2-propyl-1H-imidazole-5-carboxylic acid
CID 10488111
Ethyl 4-(prop-1-en-2-yl)-2-propyl-1H-imidazole-5-carboxylate
CID 10585136
Ethyl 4-ethyl-2-propyl-1H-imidazole-5-carboxylate
CID 15379914
Methyl 5-ethyl-2-propyl-1H-imidazole-4-carboxylate
CID 15819055
ethyl 2,5-diethyl-1H-imidazole-4-carboxylate
CID 18950827
4-(2-Hydroxypropan-2-yl)-2-propyl-1h-imidazole-5-carboxylic acid
CID 19036296
5-ethyl-2-propyl-1H-imidazole-4-carboxylic acid
CID 19066282
5-Ethyl-2-methyl-1H-imidazole-4-carboxylic acid
CID 23084124

Frequently Asked Questions

What is the IUPAC name of sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate?
The IUPAC name of sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate (CID 143992147) is sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate?
The canonical SMILES for sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate is C=C(C)c1nc(CCC)[nH]c1C(=O)[O-].CC.[Na+].
What is the InChIKey of sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate?
The InChIKey is IPSSUOJTODIEFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2O2.C2H6.Na/c1-4-5-7-11-8(6(2)3)9(12-7)10(13)14;1-2;/h2,4-5H2,1,3H3,(H,11,12)(H,13,14);1-2H3;/q;;+1/p-1.
What are the key properties of sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate?
sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate has a molecular weight of 246.29 g/mol, XLogP of -1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 143992147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).