3-oxa-16,23-diaza-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

C24H26N3O+ — CID 10814284

IUPAC3-oxa-16,23-diaza-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
SMILESc1c2c3c(c4c1N=c1cc5c6c(c1O4)CCC[N+]=6CCC5)CCCN3CCC2
InChIInChI=1S/C24H26N3O/c1-5-15-13-19-23(17-7-3-11-26(9-1)21(15)17)28-24-18-8-4-12-27-10-2-6-16(22(18)27)14-20(24)25-19/h13-14H,1-12H2/q+1
InChIKeyPDIHZOTWTQBJGP-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.83
Rot. Bonds

About 3-oxa-16,23-diaza-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

3-oxa-16,23-diaza-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 (PubChem CID 10814284) has the molecular formula C24H26N3O+ and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-oxa-16,23-diaza-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.

Molecular Properties

Compound Name3-oxa-16,23-diaza-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
PubChem CID10814284
Molecular FormulaC24H26N3O+
Molecular Weight372.49 g/mol
Exact Mass372.21
IUPAC Name3-oxa-16,23-diaza-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
SMILESc1c2c3c(c4c1N=c1cc5c6c(c1O4)CCC[N+]=6CCC5)CCCN3CCC2
InChIInChI=1S/C24H26N3O/c1-5-15-13-19-23(17-7-3-11-26(9-1)21(15)17)28-24-18-8-4-12-27-10-2-6-16(22(18)27)14-20(24)25-19/h13-14H,1-12H2/q+1
InChIKeyPDIHZOTWTQBJGP-UHFFFAOYSA-N
XLogP2.83
TPSA27.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-16,23-diaza-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?
The IUPAC name of 3-oxa-16,23-diaza-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 (CID 10814284) is 3-oxa-16,23-diaza-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.
What is the SMILES notation for 3-oxa-16,23-diaza-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?
The canonical SMILES for 3-oxa-16,23-diaza-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 is c1c2c3c(c4c1N=c1cc5c6c(c1O4)CCC[N+]=6CCC5)CCCN3CCC2.
What is the InChIKey of 3-oxa-16,23-diaza-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?
The InChIKey is PDIHZOTWTQBJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N3O/c1-5-15-13-19-23(17-7-3-11-26(9-1)21(15)17)28-24-18-8-4-12-27-10-2-6-16(22(18)27)14-20(24)25-19/h13-14H,1-12H2/q+1.
What are the key properties of 3-oxa-16,23-diaza-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?
3-oxa-16,23-diaza-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 has a molecular weight of 372.49 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-16,23-diaza-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 is sourced from PubChem (CID 10814284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).