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]phenyl]carbamoyl]benzoic acid

C52H54N5O12+ — CID 156625905

IUPAC2-[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]phenyl]carbamoyl]benzoic acid
SMILESCCN(CC(=O)OC)c1ccc(NC(=O)c2ccc(-c3c4ccc(=[N+]5CCC5)cc-4oc4cc(N5CCC5)ccc34)c(C(=O)O)c2)cc1OCCOc1ccccc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C52H53N5O12/c1-5-54(30-47(58)64-2)42-19-13-34(27-46(42)68-25-24-67-43-11-7-6-10-41(43)57(31-48(59)65-3)32-49(60)66-4)53-51(61)33-12-16-37(40(26-33)52(62)63)50-38-17-14-35(55-20-8-21-55)28-44(38)69-45-29-36(15-18-39(45)50)56-22-9-23-56/h6-7,10-19,26-29H,5,8-9,20-25,30-32H2,1-4H3,(H-,53,61,62,63)/p+1
InChIKeyBLKLPFBQSBXSBB-UHFFFAOYSA-O
MW941.03 g/mol
LogP6.15
Rot. Bonds19

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]phenyl]carbamoyl]benzoic acid

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]phenyl]carbamoyl]benzoic acid (PubChem CID 156625905) has the molecular formula C52H54N5O12+ and a molecular weight of 941.03 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]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[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]phenyl]carbamoyl]benzoic acid
PubChem CID156625905
Molecular FormulaC52H54N5O12+
Molecular Weight941.03 g/mol
Exact Mass940.38
IUPAC Name2-[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]phenyl]carbamoyl]benzoic acid
SMILESCCN(CC(=O)OC)c1ccc(NC(=O)c2ccc(-c3c4ccc(=[N+]5CCC5)cc-4oc4cc(N5CCC5)ccc34)c(C(=O)O)c2)cc1OCCOc1ccccc1N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C52H53N5O12/c1-5-54(30-47(58)64-2)42-19-13-34(27-46(42)68-25-24-67-43-11-7-6-10-41(43)57(31-48(59)65-3)32-49(60)66-4)53-51(61)33-12-16-37(40(26-33)52(62)63)50-38-17-14-35(55-20-8-21-55)28-44(38)69-45-29-36(15-18-39(45)50)56-22-9-23-56/h6-7,10-19,26-29H,5,8-9,20-25,30-32H2,1-4H3,(H-,53,61,62,63)/p+1
InChIKeyBLKLPFBQSBXSBB-UHFFFAOYSA-O
XLogP6.15
TPSA189.63 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.03
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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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]phenyl]carbamoyl]benzoic acid?
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]phenyl]carbamoyl]benzoic acid (CID 156625905) 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]phenyl]carbamoyl]benzoic acid.
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]phenyl]carbamoyl]benzoic acid?
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]phenyl]carbamoyl]benzoic acid is CCN(CC(=O)OC)c1ccc(NC(=O)c2ccc(-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]phenyl]carbamoyl]benzoic acid?
The InChIKey is BLKLPFBQSBXSBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H53N5O12/c1-5-54(30-47(58)64-2)42-19-13-34(27-46(42)68-25-24-67-43-11-7-6-10-41(43)57(31-48(59)65-3)32-49(60)66-4)53-51(61)33-12-16-37(40(26-33)52(62)63)50-38-17-14-35(55-20-8-21-55)28-44(38)69-45-29-36(15-18-39(45)50)56-22-9-23-56/h6-7,10-19,26-29H,5,8-9,20-25,30-32H2,1-4H3,(H-,53,61,62,63)/p+1.
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]phenyl]carbamoyl]benzoic acid?
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]phenyl]carbamoyl]benzoic acid has a molecular weight of 941.03 g/mol, XLogP of 6.15, 19 rotatable bonds, 2 hydrogen bond donors, and 14 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]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 156625905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).