6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

C83H116N12O16S+2 — CID 164956028

About 6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 164956028) has the molecular formula C83H116N12O16S+2 and a molecular weight of 1569.98 g/mol. Its IUPAC name is 6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 164956028
• Molecular Formula: C83H116N12O16S+2
• Molecular Weight: 1569.98 g/mol
• Exact Mass: 1568.83
• IUPAC Name: 6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• SMILES: C=C(NCCCCCCN)c1ccc(C(c2cccc(C(=O)O)n2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1.C=C(NCCCCCCN=C=S)c1ccc(C(c2cccc(C(=O)O)n2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1.[CH3+].[CH3+]
• InChI: InChI=1S/C41H54N6O8S.C40H56N6O8.2CH3/c1-32(43-17-5-3-2-4-16-42-31-56)33-12-14-34(15-13-33)39(36-9-7-11-38(45-36)41(50)51)47-20-24-54-28-26-52-22-18-46(19-23-53-27-29-55-25-21-47)30-35-8-6-10-37(44-35)40(48)49;1-31(42-17-5-3-2-4-16-41)32-12-14-33(15-13-32)38(35-9-7-11-37(44-35)40(49)50)46-20-24-53-28-26-51-22-18-45(19-23-52-27-29-54-25-21-46)30-34-8-6-10-36(43-34)39(47)48;;/h6-15,39,43H,1-5,16-30H2,(H,48,49)(H,50,51);6-15,38,42H,1-5,16-30,41H2,(H,47,48)(H,49,50);2*1H3/q;;2*+1
• InChIKey: BEJJHVKGQSFVCH-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 350.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1569.98
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 164956028) is 6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is C=C(NCCCCCCN)c1ccc(C(c2cccc(C(=O)O)n2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1.C=C(NCCCCCCN=C=S)c1ccc(C(c2cccc(C(=O)O)n2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1.[CH3+].[CH3+].

What is the InChIKey of 6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is BEJJHVKGQSFVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N6O8S.C40H56N6O8.2CH3/c1-32(43-17-5-3-2-4-16-42-31-56)33-12-14-34(15-13-33)39(36-9-7-11-38(45-36)41(50)51)47-20-24-54-28-26-52-22-18-46(19-23-53-27-29-55-25-21-47)30-35-8-6-10-37(44-35)40(48)49;1-31(42-17-5-3-2-4-16-41)32-12-14-33(15-13-32)38(35-9-7-11-37(44-35)40(49)50)46-20-24-53-28-26-51-22-18-45(19-23-52-27-29-54-25-21-46)30-34-8-6-10-36(43-34)39(47)48;;/h6-15,39,43H,1-5,16-30H2,(H,48,49)(H,50,51);6-15,38,42H,1-5,16-30,41H2,(H,47,48)(H,49,50);2*1H3/q;;2*+1.

What are the key properties of 6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 1569.98 g/mol, XLogP of 9.90, 31 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[16-[[4-[1-(6-aminohexylamino)ethenyl]phenyl]-(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;carbanylium;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[1-(6-isothiocyanatohexylamino)ethenyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164956028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).