23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene

C34H27F2N5O2+2 — CID 148634350

IUPAC23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene
SMILESCC(C)c1cccc2c1c1ncc3c(c1c1n2c2ccccc2[n+]1C)Cc1c(c(F)nc(F)c1Oc1cccc[n+]1C)O3
InChIInChI=1S/C34H27F2N5O2/c1-18(2)19-10-9-13-24-27(19)29-28(34-40(4)22-11-5-6-12-23(22)41(24)34)20-16-21-30(42-25(20)17-37-29)32(35)38-33(36)31(21)43-26-14-7-8-15-39(26)3/h5-15,17-18H,16H2,1-4H3/q+2
InChIKeyXJOAZQWUTVUBKI-UHFFFAOYSA-N
MW575.62 g/mol
LogP6.73
Rot. Bonds3

About 23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene

23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene (PubChem CID 148634350) has the molecular formula C34H27F2N5O2+2 and a molecular weight of 575.62 g/mol. Its IUPAC name is 23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene.

Molecular Properties

Compound Name23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene
PubChem CID148634350
Molecular FormulaC34H27F2N5O2+2
Molecular Weight575.62 g/mol
Exact Mass575.21
IUPAC Name23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene
SMILESCC(C)c1cccc2c1c1ncc3c(c1c1n2c2ccccc2[n+]1C)Cc1c(c(F)nc(F)c1Oc1cccc[n+]1C)O3
InChIInChI=1S/C34H27F2N5O2/c1-18(2)19-10-9-13-24-27(19)29-28(34-40(4)22-11-5-6-12-23(22)41(24)34)20-16-21-30(42-25(20)17-37-29)32(35)38-33(36)31(21)43-26-14-7-8-15-39(26)3/h5-15,17-18H,16H2,1-4H3/q+2
InChIKeyXJOAZQWUTVUBKI-UHFFFAOYSA-N
XLogP6.73
TPSA56.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene?
The IUPAC name of 23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene (CID 148634350) is 23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene.
What is the SMILES notation for 23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene?
The canonical SMILES for 23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene is CC(C)c1cccc2c1c1ncc3c(c1c1n2c2ccccc2[n+]1C)Cc1c(c(F)nc(F)c1Oc1cccc[n+]1C)O3.
What is the InChIKey of 23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene?
The InChIKey is XJOAZQWUTVUBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N5O2/c1-18(2)19-10-9-13-24-27(19)29-28(34-40(4)22-11-5-6-12-23(22)41(24)34)20-16-21-30(42-25(20)17-37-29)32(35)38-33(36)31(21)43-26-14-7-8-15-39(26)3/h5-15,17-18H,16H2,1-4H3/q+2.
What are the key properties of 23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene?
23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene has a molecular weight of 575.62 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 23,25-difluoro-3-methyl-26-(1-methylpyridin-1-ium-2-yl)oxy-15-propan-2-yl-21-oxa-10,18,24-triaza-3-azoniaheptacyclo[15.12.0.02,10.04,9.011,16.020,29.022,27]nonacosa-1(29),2,4,6,8,11,13,15,17,19,22(27),23,25-tridecaene is sourced from PubChem (CID 148634350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).