23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene

C35H29F2N5O+2 — CID 148749802

IUPAC23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene
SMILESCC(C)c1cccc2c1c1ncc3c(c1c1n2c2ccccc2[n+]1C)Cc1c(Cc2cccc[n+]2C)c(F)nc(F)c1O3
InChIInChI=1S/C35H29F2N5O/c1-19(2)21-11-9-14-27-29(21)31-30(35-41(4)25-12-5-6-13-26(25)42(27)35)24-17-22-23(16-20-10-7-8-15-40(20)3)33(36)39-34(37)32(22)43-28(24)18-38-31/h5-15,18-19H,16-17H2,1-4H3/q+2
InChIKeyADJKYEZPSNBGAF-UHFFFAOYSA-N
MW573.65 g/mol
LogP6.53
Rot. Bonds3

About 23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene

23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene (PubChem CID 148749802) has the molecular formula C35H29F2N5O+2 and a molecular weight of 573.65 g/mol. Its IUPAC name is 23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene.

Molecular Properties

Compound Name23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene
PubChem CID148749802
Molecular FormulaC35H29F2N5O+2
Molecular Weight573.65 g/mol
Exact Mass573.23
IUPAC Name23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene
SMILESCC(C)c1cccc2c1c1ncc3c(c1c1n2c2ccccc2[n+]1C)Cc1c(Cc2cccc[n+]2C)c(F)nc(F)c1O3
InChIInChI=1S/C35H29F2N5O/c1-19(2)21-11-9-14-27-29(21)31-30(35-41(4)25-12-5-6-13-26(25)42(27)35)24-17-22-23(16-20-10-7-8-15-40(20)3)33(36)39-34(37)32(22)43-28(24)18-38-31/h5-15,18-19H,16-17H2,1-4H3/q+2
InChIKeyADJKYEZPSNBGAF-UHFFFAOYSA-N
XLogP6.53
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-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)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene?
The IUPAC name of 23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene (CID 148749802) is 23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene.
What is the SMILES notation for 23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene?
The canonical SMILES for 23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene is CC(C)c1cccc2c1c1ncc3c(c1c1n2c2ccccc2[n+]1C)Cc1c(Cc2cccc[n+]2C)c(F)nc(F)c1O3.
What is the InChIKey of 23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene?
The InChIKey is ADJKYEZPSNBGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N5O/c1-19(2)21-11-9-14-27-29(21)31-30(35-41(4)25-12-5-6-13-26(25)42(27)35)24-17-22-23(16-20-10-7-8-15-40(20)3)33(36)39-34(37)32(22)43-28(24)18-38-31/h5-15,18-19H,16-17H2,1-4H3/q+2.
What are the key properties of 23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene?
23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene has a molecular weight of 573.65 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23,25-difluoro-3-methyl-26-[(1-methylpyridin-1-ium-2-yl)methyl]-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),2,4,6,8,11,13,15,17,19,22,24,26-tridecaene is sourced from PubChem (CID 148749802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).