2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C26H28Cl2N6O5 — CID 102053354

About 2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 102053354) has the molecular formula C26H28Cl2N6O5 and a molecular weight of 575.45 g/mol. Its IUPAC name is 2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
• PubChem CID: 102053354
• Molecular Formula: C26H28Cl2N6O5
• Molecular Weight: 575.45 g/mol
• Exact Mass: 574.15
• IUPAC Name: 2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
• SMILES: NCN(CN)Cc1c2oc3c(CN(CN)CN)c(O)c(Cl)cc3c(-c3ccccc3C(=O)O)c-2cc(Cl)c1=O
• InChI: InChI=1S/C26H28Cl2N6O5/c27-19-5-15-21(13-3-1-2-4-14(13)26(37)38)16-6-20(28)23(36)18(8-34(11-31)12-32)25(16)39-24(15)17(22(19)35)7-33(9-29)10-30/h1-6,35H,7-12,29-32H2,(H,37,38)
• InChIKey: CGGMJGCSKHJNOU-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 198.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.45
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The IUPAC name of 2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 102053354) is 2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

What is the SMILES notation for 2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The canonical SMILES for 2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is NCN(CN)Cc1c2oc3c(CN(CN)CN)c(O)c(Cl)cc3c(-c3ccccc3C(=O)O)c-2cc(Cl)c1=O.

What is the InChIKey of 2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The InChIKey is CGGMJGCSKHJNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O5/c27-19-5-15-21(13-3-1-2-4-14(13)26(37)38)16-6-20(28)23(36)18(8-34(11-31)12-32)25(16)39-24(15)17(22(19)35)7-33(9-29)10-30/h1-6,35H,7-12,29-32H2,(H,37,38).

What are the key properties of 2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 575.45 g/mol, XLogP of 2.54, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 102053354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).