17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene

C25H15N2O2+ — CID 118383937

IUPAC17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene
SMILESC[n+]1cc2oc3ccccc3c3c2c(c1)c1cccc2oc4cnccc4c3c21
InChIInChI=1S/C25H15N2O2/c1-27-12-17-14-6-4-8-19-22(14)25(16-9-10-26-11-20(16)29-19)24-15-5-2-3-7-18(15)28-21(13-27)23(17)24/h2-13H,1H3/q+1
InChIKeyOPGGYSMXOGWFDU-UHFFFAOYSA-N
MW375.41 g/mol
LogP6.01
Rot. Bonds

About 17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene

17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene (PubChem CID 118383937) has the molecular formula C25H15N2O2+ and a molecular weight of 375.41 g/mol. Its IUPAC name is 17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene.

Molecular Properties

Compound Name17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene
PubChem CID118383937
Molecular FormulaC25H15N2O2+
Molecular Weight375.41 g/mol
Exact Mass375.11
IUPAC Name17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene
SMILESC[n+]1cc2oc3ccccc3c3c2c(c1)c1cccc2oc4cnccc4c3c21
InChIInChI=1S/C25H15N2O2/c1-27-12-17-14-6-4-8-19-22(14)25(16-9-10-26-11-20(16)29-19)24-15-5-2-3-7-18(15)28-21(13-27)23(17)24/h2-13H,1H3/q+1
InChIKeyOPGGYSMXOGWFDU-UHFFFAOYSA-N
XLogP6.01
TPSA43.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.41
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene?
The IUPAC name of 17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene (CID 118383937) is 17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene.
What is the SMILES notation for 17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene?
The canonical SMILES for 17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene is C[n+]1cc2oc3ccccc3c3c2c(c1)c1cccc2oc4cnccc4c3c21.
What is the InChIKey of 17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene?
The InChIKey is OPGGYSMXOGWFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N2O2/c1-27-12-17-14-6-4-8-19-22(14)25(16-9-10-26-11-20(16)29-19)24-15-5-2-3-7-18(15)28-21(13-27)23(17)24/h2-13H,1H3/q+1.
What are the key properties of 17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene?
17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene has a molecular weight of 375.41 g/mol, XLogP of 6.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-9,20-dioxa-6-aza-17-azoniaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene is sourced from PubChem (CID 118383937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).