tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C140H196N20O20Zn4+8 — CID 158048698

About tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 158048698) has the molecular formula C140H196N20O20Zn4+8 and a molecular weight of 2740.79 g/mol. Its IUPAC name is tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 158048698
• Molecular Formula: C140H196N20O20Zn4+8
• Molecular Weight: 2740.79 g/mol
• Exact Mass: 2733.21
• IUPAC Name: tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: O=C(CCCOCCOCCOc1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.O=C(CCCOCCOCCOc1cc(COc2cc(CN3CCCCCNCCNCC3)cc(CN3CCNCCCCCNCC3)c2)cc(COc2cc(CN3CCCCCNCCNCC3)cc(CN3CCNCCCCCNCC3)c2)c1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.[Zn+2].[Zn+2].[Zn+2].[Zn+2]
• InChI: InChI=1S/C88H126N12O11.C52H70N8O9.4Zn/c101-75-16-19-81-85(60-75)111-86-61-76(102)17-20-82(86)87(81)80-18-15-74(59-83(80)88(104)105)84(103)14-13-45-106-46-47-107-48-49-108-77-57-72(66-109-78-53-68(62-97-37-11-3-9-21-89-27-29-95-35-39-97)50-70(55-78)64-99-41-31-91-23-5-1-6-24-92-32-42-99)52-73(58-77)67-110-79-54-69(63-98-38-12-4-10-22-90-28-30-96-36-40-98)51-71(56-79)65-100-43-33-93-25-7-2-8-26-94-34-44-100;61-41-4-7-45-49(34-41)69-50-35-42(62)5-8-46(50)51(45)44-6-3-40(33-47(44)52(64)65)48(63)2-1-25-66-26-27-67-28-29-68-43-31-38(36-59-21-17-55-13-9-53-10-14-56-18-22-59)30-39(32-43)37-60-23-19-57-15-11-54-12-16-58-20-24-60;;;;/h15-20,50-61,89-96,101H,1-14,21-49,62-67H2,(H,104,105);3-8,30-35,53-58,61H,1-2,9-29,36-37H2,(H,64,65);;;;/q;;4*+2
• InChIKey: FJFIAHFBOCNGAY-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 471.32 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 38
• Rotatable Bonds: 46
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2740.79
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 158048698) is tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(CCCOCCOCCOc1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.O=C(CCCOCCOCCOc1cc(COc2cc(CN3CCCCCNCCNCC3)cc(CN3CCNCCCCCNCC3)c2)cc(COc2cc(CN3CCCCCNCCNCC3)cc(CN3CCNCCCCCNCC3)c2)c1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.[Zn+2].[Zn+2].[Zn+2].[Zn+2].

What is the InChIKey of tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is FJFIAHFBOCNGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H126N12O11.C52H70N8O9.4Zn/c101-75-16-19-81-85(60-75)111-86-61-76(102)17-20-82(86)87(81)80-18-15-74(59-83(80)88(104)105)84(103)14-13-45-106-46-47-107-48-49-108-77-57-72(66-109-78-53-68(62-97-37-11-3-9-21-89-27-29-95-35-39-97)50-70(55-78)64-99-41-31-91-23-5-1-6-24-92-32-42-99)52-73(58-77)67-110-79-54-69(63-98-38-12-4-10-22-90-28-30-96-36-40-98)51-71(56-79)65-100-43-33-93-25-7-2-8-26-94-34-44-100;61-41-4-7-45-49(34-41)69-50-35-42(62)5-8-46(50)51(45)44-6-3-40(33-47(44)52(64)65)48(63)2-1-25-66-26-27-67-28-29-68-43-31-38(36-59-21-17-55-13-9-53-10-14-56-18-22-59)30-39(32-43)37-60-23-19-57-15-11-54-12-16-58-20-24-60;;;;/h15-20,50-61,89-96,101H,1-14,21-49,62-67H2,(H,104,105);3-8,30-35,53-58,61H,1-2,9-29,36-37H2,(H,64,65);;;;/q;;4*+2.

What are the key properties of tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 2740.79 g/mol, XLogP of 13.06, 46 rotatable bonds, 18 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tetrazinc;5-[4-[2-[2-[3,5-bis(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[4-[2-[2-[3,5-bis[[3-(1,4,7-triazacyclododec-1-ylmethyl)-5-(1,4,7-triazacyclododec-4-ylmethyl)phenoxy]methyl]phenoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 158048698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).