16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate

C26H26ClF3N2O5 — CID 25229602

IUPAC16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate
SMILESFC(F)(F)C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H26F3N2O.ClHO4/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25;2-1(3,4)5/h13-14H,1-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyHTNRBNPBWAFIKA-UHFFFAOYSA-M
MW538.95 g/mol
LogP-1.12
Rot. Bonds

About 16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate

16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate (PubChem CID 25229602) has the molecular formula C26H26ClF3N2O5 and a molecular weight of 538.95 g/mol. Its IUPAC name is 16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate.

Molecular Properties

Compound Name16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate
PubChem CID25229602
Molecular FormulaC26H26ClF3N2O5
Molecular Weight538.95 g/mol
Exact Mass538.15
IUPAC Name16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate
SMILESFC(F)(F)C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H26F3N2O.ClHO4/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25;2-1(3,4)5/h13-14H,1-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyHTNRBNPBWAFIKA-UHFFFAOYSA-M
XLogP-1.12
TPSA107.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.95
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate?
The IUPAC name of 16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate (CID 25229602) is 16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate.
What is the SMILES notation for 16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate?
The canonical SMILES for 16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate is FC(F)(F)C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate?
The InChIKey is HTNRBNPBWAFIKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26F3N2O.ClHO4/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25;2-1(3,4)5/h13-14H,1-12H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate?
16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate has a molecular weight of 538.95 g/mol, XLogP of -1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(trifluoromethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene perchlorate is sourced from PubChem (CID 25229602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).