2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate

C40H39N4O11-3 — CID 58321364

About 2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate

2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate (PubChem CID 58321364) has the molecular formula C40H39N4O11-3 and a molecular weight of 751.77 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
• PubChem CID: 58321364
• Molecular Formula: C40H39N4O11-3
• Molecular Weight: 751.77 g/mol
• Exact Mass: 751.26
• IUPAC Name: 2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
• SMILES: Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)ccc2N(CC(=O)[O-])CC(=O)[O-])c1
• InChI: InChI=1S/C40H42N4O11/c1-24-6-12-30(43(20-36(45)46)21-37(47)48)34(16-24)53-14-15-54-35-17-25(7-13-31(35)44(22-38(49)50)23-39(51)52)40-28-10-8-26(41(2)3)18-32(28)55-33-19-27(42(4)5)9-11-29(33)40/h6-13,16-19H,14-15,20-23H2,1-5H3,(H3-,45,46,47,48,49,50,51,52)/p-3
• InChIKey: AHLCOZWIHCUFTN-UHFFFAOYSA-K
• XLogP: -1.32
• TPSA: 204.85 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.77
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate?

The IUPAC name of 2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate (CID 58321364) is 2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate.

What is the SMILES notation for 2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate?

The canonical SMILES for 2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate is Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)ccc2N(CC(=O)[O-])CC(=O)[O-])c1.

What is the InChIKey of 2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate?

The InChIKey is AHLCOZWIHCUFTN-UHFFFAOYSA-K. The full InChI is InChI=1S/C40H42N4O11/c1-24-6-12-30(43(20-36(45)46)21-37(47)48)34(16-24)53-14-15-54-35-17-25(7-13-31(35)44(22-38(49)50)23-39(51)52)40-28-10-8-26(41(2)3)18-32(28)55-33-19-27(42(4)5)9-11-29(33)40/h6-13,16-19H,14-15,20-23H2,1-5H3,(H3-,45,46,47,48,49,50,51,52)/p-3.

What are the key properties of 2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate?

2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate has a molecular weight of 751.77 g/mol, XLogP of -1.32, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate is sourced from PubChem (CID 58321364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).