6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate

C40H48ClN3O5 — CID 141471256

About 6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate

6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 141471256) has the molecular formula C40H48ClN3O5 and a molecular weight of 686.29 g/mol. Its IUPAC name is 6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

• Compound Name: 6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate
• PubChem CID: 141471256
• Molecular Formula: C40H48ClN3O5
• Molecular Weight: 686.29 g/mol
• Exact Mass: 685.33
• IUPAC Name: 6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate
• SMILES: CC1(C)C2=C([C+]=CC(N3CCC3)=C2)C(=C2C=C(C(=O)NCCOCCOCCCCCCCl)C=CC2C(=O)[O-])c2ccc(N3CCC3)cc21
• InChI: InChI=1S/C40H48ClN3O5/c1-40(2)35-26-29(43-17-7-18-43)10-13-32(35)37(33-14-11-30(27-36(33)40)44-19-8-20-44)34-25-28(9-12-31(34)39(46)47)38(45)42-16-22-49-24-23-48-21-6-4-3-5-15-41/h9-13,25-27,31H,3-8,15-24H2,1-2H3,(H-,42,45,46,47)
• InChIKey: BBPYLCODNXPXMW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.29
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate?

The IUPAC name of 6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate (CID 141471256) is 6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate.

What is the SMILES notation for 6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate?

The canonical SMILES for 6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate is CC1(C)C2=C([C+]=CC(N3CCC3)=C2)C(=C2C=C(C(=O)NCCOCCOCCCCCCCl)C=CC2C(=O)[O-])c2ccc(N3CCC3)cc21.

What is the InChIKey of 6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate?

The InChIKey is BBPYLCODNXPXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN3O5/c1-40(2)35-26-29(43-17-7-18-43)10-13-32(35)37(33-14-11-30(27-36(33)40)44-19-8-20-44)34-25-28(9-12-31(34)39(46)47)38(45)42-16-22-49-24-23-48-21-6-4-3-5-15-41/h9-13,25-27,31H,3-8,15-24H2,1-2H3,(H-,42,45,46,47).

What are the key properties of 6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate?

6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 686.29 g/mol, XLogP of 5.01, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141471256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).