zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate

C94H115FN15O24S2Zn- — CID 72700286

About zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate

zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate (PubChem CID 72700286) has the molecular formula C94H115FN15O24S2Zn- and a molecular weight of 1986.56 g/mol. Its IUPAC name is zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate.

Molecular Properties

• Compound Name: zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate
• PubChem CID: 72700286
• Molecular Formula: C94H115FN15O24S2Zn-
• Molecular Weight: 1986.56 g/mol
• Exact Mass: 1983.70
• IUPAC Name: zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate
• SMILES: COc1ccc2c(c1)C(C)(C)C(/C=C/C1=C(c3ccc(CCC(=O)N[C@@H](CCCCNC(=O)C(C)[18F])C(=O)NCCCCOc4cc(CN(Cc5ccccn5)Cc5ccccn5)cc(CN(Cc5ccccn5)Cc5ccccn5)c4)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(OC)cc4C3(C)C)CCC1)=[N+]2CCCCS(=O)(=O)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2]
• InChI: InChI=1S/C94H114FN11O12S2.4NO3.Zn/c1-68(95)91(108)100-50-17-12-31-84(92(109)101-51-18-21-54-118-81-58-70(62-103(64-75-27-8-13-46-96-75)65-76-28-9-14-47-97-76)57-71(59-81)63-104(66-77-29-10-15-48-98-77)67-78-30-11-16-49-99-78)102-89(107)45-34-69-32-35-74(36-33-69)90-72(37-43-87-93(2,3)82-60-79(116-6)39-41-85(82)105(87)52-19-22-55-119(110,111)112)25-24-26-73(90)38-44-88-94(4,5)83-61-80(117-7)40-42-86(83)106(88)53-20-23-56-120(113,114)115;4*2-1(3)4;/h8-11,13-16,27-30,32-33,35-44,46-49,57-61,68,84H,12,17-26,31,34,45,50-56,62-67H2,1-7H3,(H4-,100,101,102,107,108,109,110,111,112,113,114,115);;;;;/q;4*-1;+2/p+1/t68?,84-;;;;;/m0...../s1/i95-1
• InChIKey: PWXRQDZHLLSTSQ-MNMQBXBRSA-O
• XLogP: 14.28
• TPSA: 552.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 45
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1986.56
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate?

The IUPAC name of zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate (CID 72700286) is zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate.

What is the SMILES notation for zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate?

The canonical SMILES for zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate is COc1ccc2c(c1)C(C)(C)C(/C=C/C1=C(c3ccc(CCC(=O)N[C@@H](CCCCNC(=O)C(C)[18F])C(=O)NCCCCOc4cc(CN(Cc5ccccn5)Cc5ccccn5)cc(CN(Cc5ccccn5)Cc5ccccn5)c4)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(OC)cc4C3(C)C)CCC1)=[N+]2CCCCS(=O)(=O)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2].

What is the InChIKey of zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate?

The InChIKey is PWXRQDZHLLSTSQ-MNMQBXBRSA-O. The full InChI is InChI=1S/C94H114FN11O12S2.4NO3.Zn/c1-68(95)91(108)100-50-17-12-31-84(92(109)101-51-18-21-54-118-81-58-70(62-103(64-75-27-8-13-46-96-75)65-76-28-9-14-47-97-76)57-71(59-81)63-104(66-77-29-10-15-48-98-77)67-78-30-11-16-49-99-78)102-89(107)45-34-69-32-35-74(36-33-69)90-72(37-43-87-93(2,3)82-60-79(116-6)39-41-85(82)105(87)52-19-22-55-119(110,111)112)25-24-26-73(90)38-44-88-94(4,5)83-61-80(117-7)40-42-86(83)106(88)53-20-23-56-120(113,114)115;4*2-1(3)4;/h8-11,13-16,27-30,32-33,35-44,46-49,57-61,68,84H,12,17-26,31,34,45,50-56,62-67H2,1-7H3,(H4-,100,101,102,107,108,109,110,111,112,113,114,115);;;;;/q;4*-1;+2/p+1/t68?,84-;;;;;/m0...../s1/i95-1;;;;;.

What are the key properties of zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate?

zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate has a molecular weight of 1986.56 g/mol, XLogP of 14.28, 45 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;4-[(2E)-2-[(2E)-2-[2-[4-[3-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-6-(2-(18F)fluoropropanoylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid;tetranitrate is sourced from PubChem (CID 72700286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).