bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

C76H96F4N6O11S2 — CID 158022638

About bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 158022638) has the molecular formula C76H96F4N6O11S2 and a molecular weight of 1409.76 g/mol. Its IUPAC name is bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

• Compound Name: bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
• PubChem CID: 158022638
• Molecular Formula: C76H96F4N6O11S2
• Molecular Weight: 1409.76 g/mol
• Exact Mass: 1408.65
• IUPAC Name: bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
• SMILES: CC(C)N=C=NC(C)C.CN(C)c1ccncc1.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.O=C(O)C1CC2c3ccccc3C1c1ccccc12.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=S(=O)([O-])C(F)(F)CCCO
• InChI: InChI=1S/C21H20F2O5S.C17H14O2.2C10H16N.C7H10N2.C7H14N2.C4H8F2O4S/c22-21(23,29(25,26)27)10-5-11-28-20(24)18-12-17-13-6-1-3-8-15(13)19(18)16-9-4-2-7-14(16)17;18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14;2*1-11(2,3)9-10-7-5-4-6-8-10;1-9(2)7-3-5-8-6-4-7;1-6(2)8-5-9-7(3)4;5-4(6,2-1-3-7)11(8,9)10/h1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-8,14-16H,9H2,(H,18,19);2*4-8H,9H2,1-3H3;3-6H,1-2H3;6-7H,1-4H3;7H,1-3H2,(H,8,9,10)/q;;2*+1;;;/p-2
• InChIKey: FGFULHYPRVRESR-UHFFFAOYSA-L
• XLogP: 13.92
• TPSA: 239.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.76
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?

The IUPAC name of bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 158022638) is bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

What is the SMILES notation for bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?

The canonical SMILES for bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is CC(C)N=C=NC(C)C.CN(C)c1ccncc1.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.O=C(O)C1CC2c3ccccc3C1c1ccccc12.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=S(=O)([O-])C(F)(F)CCCO.

What is the InChIKey of bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?

The InChIKey is FGFULHYPRVRESR-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H20F2O5S.C17H14O2.2C10H16N.C7H10N2.C7H14N2.C4H8F2O4S/c22-21(23,29(25,26)27)10-5-11-28-20(24)18-12-17-13-6-1-3-8-15(13)19(18)16-9-4-2-7-14(16)17;18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14;2*1-11(2,3)9-10-7-5-4-6-8-10;1-9(2)7-3-5-8-6-4-7;1-6(2)8-5-9-7(3)4;5-4(6,2-1-3-7)11(8,9)10/h1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-8,14-16H,9H2,(H,18,19);2*4-8H,9H2,1-3H3;3-6H,1-2H3;6-7H,1-4H3;7H,1-3H2,(H,8,9,10)/q;;2*+1;;;/p-2.

What are the key properties of bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?

bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 1409.76 g/mol, XLogP of 13.92, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(benzyl(trimethyl)azanium);1,1-difluoro-4-hydroxybutane-1-sulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;N,N-dimethylpyridin-4-amine;N,N'-di(propan-2-yl)methanediimine;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 158022638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).