[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride

C21H15Br4ClF3N3O4S — CID 87948716

IUPAC[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride
SMILES[Cl-].[NH3+]Cc1ccc(Nc2ccc(C(F)(F)F)cc2NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2S(=O)(=O)O)cc1
InChIInChI=1S/C21H14Br4F3N3O4S.ClH/c22-15-14(19(36(33,34)35)18(25)17(24)16(15)23)20(32)31-13-7-10(21(26,27)28)3-6-12(13)30-11-4-1-9(8-29)2-5-11;/h1-7,30H,8,29H2,(H,31,32)(H,33,34,35);1H
InChIKeyCNPQFSUTGXJRBH-UHFFFAOYSA-N
MW817.50 g/mol
LogP3.74
Rot. Bonds6

About [4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride

[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride (PubChem CID 87948716) has the molecular formula C21H15Br4ClF3N3O4S and a molecular weight of 817.50 g/mol. Its IUPAC name is [4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride.

Molecular Properties

Compound Name[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride
PubChem CID87948716
Molecular FormulaC21H15Br4ClF3N3O4S
Molecular Weight817.50 g/mol
Exact Mass812.72
IUPAC Name[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride
SMILES[Cl-].[NH3+]Cc1ccc(Nc2ccc(C(F)(F)F)cc2NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2S(=O)(=O)O)cc1
InChIInChI=1S/C21H14Br4F3N3O4S.ClH/c22-15-14(19(36(33,34)35)18(25)17(24)16(15)23)20(32)31-13-7-10(21(26,27)28)3-6-12(13)30-11-4-1-9(8-29)2-5-11;/h1-7,30H,8,29H2,(H,31,32)(H,33,34,35);1H
InChIKeyCNPQFSUTGXJRBH-UHFFFAOYSA-N
XLogP3.74
TPSA123.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.50
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride?
The IUPAC name of [4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride (CID 87948716) is [4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride.
What is the SMILES notation for [4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride?
The canonical SMILES for [4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride is [Cl-].[NH3+]Cc1ccc(Nc2ccc(C(F)(F)F)cc2NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2S(=O)(=O)O)cc1.
What is the InChIKey of [4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride?
The InChIKey is CNPQFSUTGXJRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br4F3N3O4S.ClH/c22-15-14(19(36(33,34)35)18(25)17(24)16(15)23)20(32)31-13-7-10(21(26,27)28)3-6-12(13)30-11-4-1-9(8-29)2-5-11;/h1-7,30H,8,29H2,(H,31,32)(H,33,34,35);1H.
What are the key properties of [4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride?
[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride has a molecular weight of 817.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride is sourced from PubChem (CID 87948716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).