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

C25H27ClN2O5 — CID 11420024

IUPAC3-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
SMILESC1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H27N2O.ClHO4/c1-5-16-13-18-15-19-14-17-6-2-10-27-12-4-8-21(23(17)27)25(19)28-24(18)20-7-3-11-26(9-1)22(16)20;2-1(3,4)5/h13-15H,1-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyDXBSPOWYLQZRPS-UHFFFAOYSA-M
MW470.95 g/mol
LogP-2.05
Rot. Bonds

About 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

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 11420024) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is 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 Name3-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 CID11420024
Molecular FormulaC25H27ClN2O5
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC Name3-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
SMILESC1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H27N2O.ClHO4/c1-5-16-13-18-15-19-14-17-6-2-10-27-12-4-8-21(23(17)27)25(19)28-24(18)20-7-3-11-26(9-1)22(16)20;2-1(3,4)5/h13-15H,1-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyDXBSPOWYLQZRPS-UHFFFAOYSA-M
XLogP-2.05
TPSA107.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 5-2.05
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 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 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 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 11420024) is 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 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 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 C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 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 DXBSPOWYLQZRPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27N2O.ClHO4/c1-5-16-13-18-15-19-14-17-6-2-10-27-12-4-8-21(23(17)27)25(19)28-24(18)20-7-3-11-26(9-1)22(16)20;2-1(3,4)5/h13-15H,1-12H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 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?
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 470.95 g/mol, XLogP of -2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 11420024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).