2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid

C39H39N4O7+ — CID 166026334

About 2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid

2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid (PubChem CID 166026334) has the molecular formula C39H39N4O7+ and a molecular weight of 675.76 g/mol. Its IUPAC name is 2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid
• PubChem CID: 166026334
• Molecular Formula: C39H39N4O7+
• Molecular Weight: 675.76 g/mol
• Exact Mass: 675.28
• IUPAC Name: 2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid
• SMILES: CCN(CC(=O)OC)c1ccc(NC(=O)C2C[N+](=c3ccc4c(-c5ccccc5C(=O)O)c5ccc(N6CCC6)cc5oc-4c3)C2)cc1OC
• InChI: InChI=1S/C39H38N4O7/c1-4-41(23-36(44)49-3)32-15-10-25(18-35(32)48-2)40-38(45)24-21-43(22-24)27-12-14-31-34(20-27)50-33-19-26(42-16-7-17-42)11-13-30(33)37(31)28-8-5-6-9-29(28)39(46)47/h5-6,8-15,18-20,24H,4,7,16-17,21-23H2,1-3H3,(H-,40,45,46,47)/p+1
• InChIKey: HDQRJEQIFLBEHV-UHFFFAOYSA-O
• XLogP: 5.16
• TPSA: 124.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid?

The IUPAC name of 2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid (CID 166026334) is 2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid.

What is the SMILES notation for 2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid?

The canonical SMILES for 2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid is CCN(CC(=O)OC)c1ccc(NC(=O)C2C[N+](=c3ccc4c(-c5ccccc5C(=O)O)c5ccc(N6CCC6)cc5oc-4c3)C2)cc1OC.

What is the InChIKey of 2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid?

The InChIKey is HDQRJEQIFLBEHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H38N4O7/c1-4-41(23-36(44)49-3)32-15-10-25(18-35(32)48-2)40-38(45)24-21-43(22-24)27-12-14-31-34(20-27)50-33-19-26(42-16-7-17-42)11-13-30(33)37(31)28-8-5-6-9-29(28)39(46)47/h5-6,8-15,18-20,24H,4,7,16-17,21-23H2,1-3H3,(H-,40,45,46,47)/p+1.

What are the key properties of 2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid?

2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid has a molecular weight of 675.76 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid is sourced from PubChem (CID 166026334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).