sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide

C29H37N2NaO7 — CID 161476314

IUPACsodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide
SMILESC=CCN(CCC)C(=O)c1cccc(C(=O)O)c1.C=CCN(CCC)C(=O)c1cccc(C(=O)OC)c1.[Na+].[OH-]
InChIInChI=1S/C15H19NO3.C14H17NO3.Na.H2O/c1-4-9-16(10-5-2)14(17)12-7-6-8-13(11-12)15(18)19-3;1-3-8-15(9-4-2)13(16)11-6-5-7-12(10-11)14(17)18;;/h4,6-8,11H,1,5,9-10H2,2-3H3;3,5-7,10H,1,4,8-9H2,2H3,(H,17,18);;1H2/q;;+1;/p-1
InChIKeyWDTKAOOAWGGGBZ-UHFFFAOYSA-M
MW548.61 g/mol
LogP1.76
Rot. Bonds12

About sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide

sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide (PubChem CID 161476314) has the molecular formula C29H37N2NaO7 and a molecular weight of 548.61 g/mol. Its IUPAC name is sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide
PubChem CID161476314
Molecular FormulaC29H37N2NaO7
Molecular Weight548.61 g/mol
Exact Mass548.25
IUPAC Namesodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide
SMILESC=CCN(CCC)C(=O)c1cccc(C(=O)O)c1.C=CCN(CCC)C(=O)c1cccc(C(=O)OC)c1.[Na+].[OH-]
InChIInChI=1S/C15H19NO3.C14H17NO3.Na.H2O/c1-4-9-16(10-5-2)14(17)12-7-6-8-13(11-12)15(18)19-3;1-3-8-15(9-4-2)13(16)11-6-5-7-12(10-11)14(17)18;;/h4,6-8,11H,1,5,9-10H2,2-3H3;3,5-7,10H,1,4,8-9H2,2H3,(H,17,18);;1H2/q;;+1;/p-1
InChIKeyWDTKAOOAWGGGBZ-UHFFFAOYSA-M
XLogP1.76
TPSA134.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate
CID 109056644
methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate
CID 17175603
propyl 3-(dipropylcarbamoyl)benzoate
CID 90989239
3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid
CID 103339776
3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid
CID 86052067
3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid
CID 120691896
3-chloro-4-iodo-N-prop-2-enyl-N-propylbenzamide
CID 103222178
methyl 3-(dipropylcarbamoylamino)benzoate
CID 108990977
methyl 3-[[2-(tert-butylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 47044869
methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17196582
3-methoxy-N,N-dipropylbenzamide
CID 669439
4-(bromomethyl)-N-prop-2-enyl-N-propylbenzamide
CID 102851967

Frequently Asked Questions

What is the IUPAC name of sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide?
The IUPAC name of sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide (CID 161476314) is sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide.
What is the SMILES notation for sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide?
The canonical SMILES for sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide is C=CCN(CCC)C(=O)c1cccc(C(=O)O)c1.C=CCN(CCC)C(=O)c1cccc(C(=O)OC)c1.[Na+].[OH-].
What is the InChIKey of sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide?
The InChIKey is WDTKAOOAWGGGBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO3.C14H17NO3.Na.H2O/c1-4-9-16(10-5-2)14(17)12-7-6-8-13(11-12)15(18)19-3;1-3-8-15(9-4-2)13(16)11-6-5-7-12(10-11)14(17)18;;/h4,6-8,11H,1,5,9-10H2,2-3H3;3,5-7,10H,1,4,8-9H2,2H3,(H,17,18);;1H2/q;;+1;/p-1.
What are the key properties of sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide?
sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide has a molecular weight of 548.61 g/mol, XLogP of 1.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide is sourced from PubChem (CID 161476314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).