[amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium

C53H59N6O10+ — CID 155636496

About [amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium

[amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium (PubChem CID 155636496) has the molecular formula C53H59N6O10+ and a molecular weight of 940.09 g/mol. Its IUPAC name is [amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium.

Molecular Properties

• Compound Name: [amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium
• PubChem CID: 155636496
• Molecular Formula: C53H59N6O10+
• Molecular Weight: 940.09 g/mol
• Exact Mass: 939.43
• IUPAC Name: [amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium
• SMILES: NC(=[NH2+])c1ccc(OCCCCCCCCCCOc2ccc(CCOCCOCCn3cc(CNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)nn3)cc2)cc1
• InChI: InChI=1S/C53H58N6O10/c54-51(55)37-11-18-43(19-12-37)68-26-8-6-4-2-1-3-5-7-25-67-42-16-9-36(10-17-42)23-27-65-29-30-66-28-24-59-35-39(57-58-59)34-56-52(62)38-13-20-44(47(31-38)53(63)64)50-45-21-14-40(60)32-48(45)69-49-33-41(61)15-22-46(49)50/h9-22,31-33,35,60H,1-8,23-30,34H2,(H3,54,55)(H,56,62)(H,63,64)/p+1
• InChIKey: ZHWPRUQTIYQXAW-UHFFFAOYSA-O
• XLogP: 6.81
• TPSA: 236.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.09
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium?

The IUPAC name of [amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium (CID 155636496) is [amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium.

What is the SMILES notation for [amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium?

The canonical SMILES for [amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium is NC(=[NH2+])c1ccc(OCCCCCCCCCCOc2ccc(CCOCCOCCn3cc(CNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)nn3)cc2)cc1.

What is the InChIKey of [amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium?

The InChIKey is ZHWPRUQTIYQXAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H58N6O10/c54-51(55)37-11-18-43(19-12-37)68-26-8-6-4-2-1-3-5-7-25-67-42-16-9-36(10-17-42)23-27-65-29-30-66-28-24-59-35-39(57-58-59)34-56-52(62)38-13-20-44(47(31-38)53(63)64)50-45-21-14-40(60)32-48(45)69-49-33-41(61)15-22-46(49)50/h9-22,31-33,35,60H,1-8,23-30,34H2,(H3,54,55)(H,56,62)(H,63,64)/p+1.

What are the key properties of [amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium?

[amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium has a molecular weight of 940.09 g/mol, XLogP of 6.81, 28 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium is sourced from PubChem (CID 155636496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).