CID 6395404

C28H28N4O6Tl2 — CID 6395404

IUPAC—
SMILESNc1ccccc1C(=O)Nc1ccccc1C(O)O.Nc1ccccc1C(=O)Nc1ccccc1C(O)O.[Tl].[Tl]
InChIInChI=1S/2C14H14N2O3.2Tl/c2*15-11-7-3-1-5-9(11)13(17)16-12-8-4-2-6-10(12)14(18)19;;/h2*1-8,14,18-19H,15H2,(H,16,17);;
InChIKeyNTYHGAHRRKBAES-UHFFFAOYSA-N
MW925.32 g/mol
LogP2.25
Rot. Bonds6

About CID 6395404

CID 6395404 (PubChem CID 6395404) has the molecular formula C28H28N4O6Tl2 and a molecular weight of 925.32 g/mol.

Molecular Properties

Compound NameCID 6395404
PubChem CID6395404
Molecular FormulaC28H28N4O6Tl2
Molecular Weight925.32 g/mol
Exact Mass926.15
IUPAC Name—
SMILESNc1ccccc1C(=O)Nc1ccccc1C(O)O.Nc1ccccc1C(=O)Nc1ccccc1C(O)O.[Tl].[Tl]
InChIInChI=1S/2C14H14N2O3.2Tl/c2*15-11-7-3-1-5-9(11)13(17)16-12-8-4-2-6-10(12)14(18)19;;/h2*1-8,14,18-19H,15H2,(H,16,17);;
InChIKeyNTYHGAHRRKBAES-UHFFFAOYSA-N
XLogP2.25
TPSA191.16 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.32
LogP ≤ 52.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-(dihydroxymethyl)phenyl]benzamide
CID 5247000
[2-[(2-aminobenzoyl)amino]phenyl]carbamic acid
CID 69256283
2-amino-N-[2-(methylcarbamoyl)phenyl]benzamide
CID 43402957
2-amino-N-[2-[[2-(phenylcarbamoyl)phenyl]carbamoyl]phenyl]benzamide
CID 71601154
2-amino-4-bromo-N-[2-(1-hydroxyethyl)phenyl]benzamide
CID 79721735
2-amino-4-bromo-N-(2-propan-2-ylphenyl)benzamide
CID 79714001
N-(2-aminophenyl)-2-chlorobenzamide
CID 684680
3-amino-N-(2-butan-2-ylphenyl)-2-methylbenzamide
CID 83775668
3-amino-N-[2-[(2S)-butan-2-yl]phenyl]-2-methylbenzamide
CID 97030400
2-hydroxy-N-[2-(1-hydroxyethyl)phenyl]benzamide
CID 43508470
2-[[2-[(2-aminobenzoyl)amino]benzoyl]amino]acetic acid
CID 10686637
2-amino-N-anthracen-1-ylbenzamide
CID 175805968

Frequently Asked Questions

What is the IUPAC name of CID 6395404?
The IUPAC name of CID 6395404 (CID 6395404) is not available.
What is the SMILES notation for CID 6395404?
The canonical SMILES for CID 6395404 is Nc1ccccc1C(=O)Nc1ccccc1C(O)O.Nc1ccccc1C(=O)Nc1ccccc1C(O)O.[Tl].[Tl].
What is the InChIKey of CID 6395404?
The InChIKey is NTYHGAHRRKBAES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14N2O3.2Tl/c2*15-11-7-3-1-5-9(11)13(17)16-12-8-4-2-6-10(12)14(18)19;;/h2*1-8,14,18-19H,15H2,(H,16,17);;.
What are the key properties of CID 6395404?
CID 6395404 has a molecular weight of 925.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6395404 is sourced from PubChem (CID 6395404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).