[6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride

C35H30ClF3N6O5 — CID 158973498

IUPAC[6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride
SMILESCC(=O)NCc1ccc(COc2cc(C(F)(F)F)nc(N)n2)cc1.Nc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[NH2+])cc-3oc2c1.[Cl-]
InChIInChI=1S/C20H14N2O3.C15H15F3N4O2.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;1-9(23)20-7-10-2-4-11(5-3-10)8-24-13-6-12(15(16,17)18)21-14(19)22-13;/h1-10,21H,22H2,(H,23,24);2-6H,7-8H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyRICUBHYWUZXDQX-UHFFFAOYSA-N
MW707.11 g/mol
LogP1.44
Rot. Bonds7

About [6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride

[6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride (PubChem CID 158973498) has the molecular formula C35H30ClF3N6O5 and a molecular weight of 707.11 g/mol. Its IUPAC name is [6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride.

Molecular Properties

Compound Name[6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride
PubChem CID158973498
Molecular FormulaC35H30ClF3N6O5
Molecular Weight707.11 g/mol
Exact Mass706.19
IUPAC Name[6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride
SMILESCC(=O)NCc1ccc(COc2cc(C(F)(F)F)nc(N)n2)cc1.Nc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[NH2+])cc-3oc2c1.[Cl-]
InChIInChI=1S/C20H14N2O3.C15H15F3N4O2.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;1-9(23)20-7-10-2-4-11(5-3-10)8-24-13-6-12(15(16,17)18)21-14(19)22-13;/h1-10,21H,22H2,(H,23,24);2-6H,7-8H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyRICUBHYWUZXDQX-UHFFFAOYSA-N
XLogP1.44
TPSA192.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.11
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride?
The IUPAC name of [6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride (CID 158973498) is [6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride.
What is the SMILES notation for [6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride?
The canonical SMILES for [6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride is CC(=O)NCc1ccc(COc2cc(C(F)(F)F)nc(N)n2)cc1.Nc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[NH2+])cc-3oc2c1.[Cl-].
What is the InChIKey of [6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride?
The InChIKey is RICUBHYWUZXDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3.C15H15F3N4O2.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;1-9(23)20-7-10-2-4-11(5-3-10)8-24-13-6-12(15(16,17)18)21-14(19)22-13;/h1-10,21H,22H2,(H,23,24);2-6H,7-8H2,1H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of [6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride?
[6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride has a molecular weight of 707.11 g/mol, XLogP of 1.44, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride is sourced from PubChem (CID 158973498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).