sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C25H26ClF3N4NaO4- — CID 178148994

IUPACsodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
SMILESClc1c[c-]ccc1.[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=[C-]CC(O)C(O)C1.[Na+]
InChIInChI=1S/C19H22F3N4O4.C6H4Cl.Na/c20-19(21,22)7-8-26(17(24)11-1-4-13(27)5-2-11)18(30)25-10-14(23)12-3-6-15(28)16(29)9-12;7-6-4-2-1-3-5-6;/h1-2,4-5,15-16,23-24,27-29H,6-10H2,(H,25,30);1-2,4-5H;/q2*-1;+1/b23-14+,24-17+;;
InChIKeyATASZSOVODMMJI-XEMFQDATSA-N
MW561.94 g/mol
LogP1.09
Rot. Bonds6

About sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148994) has the molecular formula C25H26ClF3N4NaO4- and a molecular weight of 561.94 g/mol. Its IUPAC name is sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Namesodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148994
Molecular FormulaC25H26ClF3N4NaO4-
Molecular Weight561.94 g/mol
Exact Mass561.15
IUPAC Namesodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
SMILESClc1c[c-]ccc1.[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=[C-]CC(O)C(O)C1.[Na+]
InChIInChI=1S/C19H22F3N4O4.C6H4Cl.Na/c20-19(21,22)7-8-26(17(24)11-1-4-13(27)5-2-11)18(30)25-10-14(23)12-3-6-15(28)16(29)9-12;7-6-4-2-1-3-5-6;/h1-2,4-5,15-16,23-24,27-29H,6-10H2,(H,25,30);1-2,4-5H;/q2*-1;+1/b23-14+,24-17+;;
InChIKeyATASZSOVODMMJI-XEMFQDATSA-N
XLogP1.09
TPSA140.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.94
LogP ≤ 51.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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Related Compounds

Sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene
CID 178148885
Sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148927
3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148931
1-(4-Hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148831
3-(3-Butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148886
3-[2-(4,5-Dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148995
(2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide
CID 178148640

Frequently Asked Questions

What is the IUPAC name of sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148994) is sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is Clc1c[c-]ccc1.[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=[C-]CC(O)C(O)C1.[Na+].
What is the InChIKey of sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is ATASZSOVODMMJI-XEMFQDATSA-N. The full InChI is InChI=1S/C19H22F3N4O4.C6H4Cl.Na/c20-19(21,22)7-8-26(17(24)11-1-4-13(27)5-2-11)18(30)25-10-14(23)12-3-6-15(28)16(29)9-12;7-6-4-2-1-3-5-6;/h1-2,4-5,15-16,23-24,27-29H,6-10H2,(H,25,30);1-2,4-5H;/q2*-1;+1/b23-14+,24-17+;;.
What are the key properties of sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 561.94 g/mol, XLogP of 1.09, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).