sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid

C28H30ClF3N4NaO4- — CID 178148570

IUPACsodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILES[CH2-]c1ccccc1Cl.[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=[C-]CC(C)(C(=O)O)CC1.[Na+]
InChIInChI=1S/C21H24F3N4O4.C7H6Cl.Na/c1-20(18(30)31)8-6-13(7-9-20)16(25)12-27-19(32)28(11-10-21(22,23)24)17(26)14-2-4-15(29)5-3-14;1-6-4-2-3-5-7(6)8;/h2-5,25-26,29H,6,8-12H2,1H3,(H,27,32)(H,30,31);2-5H,1H2;/q2*-1;+1/b25-16+,26-17+;;
InChIKeyCFSUQEZLGZPHJY-ZMCCATLCSA-N
MW602.01 g/mol
LogP3.23
Rot. Bonds7

About sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid

sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 178148570) has the molecular formula C28H30ClF3N4NaO4- and a molecular weight of 602.01 g/mol. Its IUPAC name is sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Namesodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID178148570
Molecular FormulaC28H30ClF3N4NaO4-
Molecular Weight602.01 g/mol
Exact Mass601.18
IUPAC Namesodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILES[CH2-]c1ccccc1Cl.[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=[C-]CC(C)(C(=O)O)CC1.[Na+]
InChIInChI=1S/C21H24F3N4O4.C7H6Cl.Na/c1-20(18(30)31)8-6-13(7-9-20)16(25)12-27-19(32)28(11-10-21(22,23)24)17(26)14-2-4-15(29)5-3-14;1-6-4-2-3-5-7(6)8;/h2-5,25-26,29H,6,8-12H2,1H3,(H,27,32)(H,30,31);2-5H,1H2;/q2*-1;+1/b25-16+,26-17+;;
InChIKeyCFSUQEZLGZPHJY-ZMCCATLCSA-N
XLogP3.23
TPSA137.57 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.01
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 178148570) is sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid is [CH2-]c1ccccc1Cl.[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=[C-]CC(C)(C(=O)O)CC1.[Na+].
What is the InChIKey of sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is CFSUQEZLGZPHJY-ZMCCATLCSA-N. The full InChI is InChI=1S/C21H24F3N4O4.C7H6Cl.Na/c1-20(18(30)31)8-6-13(7-9-20)16(25)12-27-19(32)28(11-10-21(22,23)24)17(26)14-2-4-15(29)5-3-14;1-6-4-2-3-5-7(6)8;/h2-5,25-26,29H,6,8-12H2,1H3,(H,27,32)(H,30,31);2-5H,1H2;/q2*-1;+1/b25-16+,26-17+;;.
What are the key properties of sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 602.01 g/mol, XLogP of 3.23, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-chloro-2-methanidylbenzene;4-[2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 178148570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).