2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate

C53H57N5O11 — CID 156625871

About 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate (PubChem CID 156625871) has the molecular formula C53H57N5O11 and a molecular weight of 940.06 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate.

Molecular Properties

• Compound Name: 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate
• PubChem CID: 156625871
• Molecular Formula: C53H57N5O11
• Molecular Weight: 940.06 g/mol
• Exact Mass: 939.41
• IUPAC Name: 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate
• SMILES: CCN(CC(=O)OC)c1ccc(NCc2cc(C)c(-c3c4ccc(=[N+]5CCC5)cc-4oc4cc(N5CCC5)ccc34)c(C(=O)[O-])c2)cc1OCCOc1ccccc1N(CC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C53H57N5O11/c1-6-55(31-48(59)64-3)43-18-13-36(27-47(43)68-24-23-67-44-12-8-7-11-42(44)58(32-49(60)65-4)33-50(61)66-5)54-30-35-25-34(2)51(41(26-35)53(62)63)52-39-16-14-37(56-19-9-20-56)28-45(39)69-46-29-38(15-17-40(46)52)57-21-10-22-57/h7-8,11-18,25-29,54H,6,9-10,19-24,30-33H2,1-5H3
• InChIKey: WWTLXEJGCVYRLC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 175.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.06
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate?

The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate (CID 156625871) is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate.

What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate?

The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate is CCN(CC(=O)OC)c1ccc(NCc2cc(C)c(-c3c4ccc(=[N+]5CCC5)cc-4oc4cc(N5CCC5)ccc34)c(C(=O)[O-])c2)cc1OCCOc1ccccc1N(CC(=O)OC)CC(=O)OC.

What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate?

The InChIKey is WWTLXEJGCVYRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57N5O11/c1-6-55(31-48(59)64-3)43-18-13-36(27-47(43)68-24-23-67-44-12-8-7-11-42(44)58(32-49(60)65-4)33-50(61)66-5)54-30-35-25-34(2)51(41(26-35)53(62)63)52-39-16-14-37(56-19-9-20-56)28-45(39)69-46-29-38(15-17-40(46)52)57-21-10-22-57/h7-8,11-18,25-29,54H,6,9-10,19-24,30-33H2,1-5H3.

What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate?

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate has a molecular weight of 940.06 g/mol, XLogP of 5.48, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]anilino]methyl]-3-methylbenzoate is sourced from PubChem (CID 156625871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).