2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate

C27H27FN2O7S2 — CID 102601944

About 2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate

2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate (PubChem CID 102601944) has the molecular formula C27H27FN2O7S2 and a molecular weight of 574.65 g/mol. Its IUPAC name is 2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate.

Molecular Properties

• Compound Name: 2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate
• PubChem CID: 102601944
• Molecular Formula: C27H27FN2O7S2
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.12
• IUPAC Name: 2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate
• SMILES: CN1CCCc2c1ccc1c2Oc2c3c(ccc2=C1c1ccc(S(=O)(=O)F)cc1S(=O)(=O)[O-])=[N+](C)CCC3.O
• InChI: InChI=1S/C27H25FN2O6S2.H2O/c1-29-13-3-5-17-22(29)11-9-20-25(19-8-7-16(37(28,31)32)15-24(19)38(33,34)35)21-10-12-23-18(6-4-14-30(23)2)27(21)36-26(17)20;/h7-12,15H,3-6,13-14H2,1-2H3;1H2
• InChIKey: GUSLLTSQUQOTIZ-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 138.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate?

The IUPAC name of 2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate (CID 102601944) is 2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate.

What is the SMILES notation for 2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate?

The canonical SMILES for 2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate is CN1CCCc2c1ccc1c2Oc2c3c(ccc2=C1c1ccc(S(=O)(=O)F)cc1S(=O)(=O)[O-])=[N+](C)CCC3.O.

What is the InChIKey of 2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate?

The InChIKey is GUSLLTSQUQOTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O6S2.H2O/c1-29-13-3-5-17-22(29)11-9-20-25(19-8-7-16(37(28,31)32)15-24(19)38(33,34)35)21-10-12-23-18(6-4-14-30(23)2)27(21)36-26(17)20;/h7-12,15H,3-6,13-14H2,1-2H3;1H2.

What are the key properties of 2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate?

2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate has a molecular weight of 574.65 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate is sourced from PubChem (CID 102601944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).