6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene

C26H19N2O+ — CID 171051653

IUPAC6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
SMILESCc1ccc2c(oc3c2ccc2ccc4cccnc4c23)c1-c1cccc[n+]1C
InChIInChI=1S/C26H19N2O/c1-16-8-12-19-20-13-11-17-9-10-18-6-5-14-27-24(18)23(17)26(20)29-25(19)22(16)21-7-3-4-15-28(21)2/h3-15H,1-2H3/q+1
InChIKeyOMSRMNCHPARNGS-UHFFFAOYSA-N
MW375.45 g/mol
LogP6.09
Rot. Bonds1

About 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene

6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene (PubChem CID 171051653) has the molecular formula C26H19N2O+ and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
PubChem CID171051653
Molecular FormulaC26H19N2O+
Molecular Weight375.45 g/mol
Exact Mass375.15
IUPAC Name6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
SMILESCc1ccc2c(oc3c2ccc2ccc4cccnc4c23)c1-c1cccc[n+]1C
InChIInChI=1S/C26H19N2O/c1-16-8-12-19-20-13-11-17-9-10-18-6-5-14-27-24(18)23(17)26(20)29-25(19)22(16)21-7-3-4-15-28(21)2/h3-15H,1-2H3/q+1
InChIKeyOMSRMNCHPARNGS-UHFFFAOYSA-N
XLogP6.09
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-naphthalen-2-yl-[1]benzofuro[2,3-c]pyridine
CID 167357348
14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140827793
6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene
CID 155648919
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
20-methyl-21-(1-methylpyridin-1-ium-2-yl)-23-oxa-25-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 171051736
17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 155648886
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene?
The IUPAC name of 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene (CID 171051653) is 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene.
What is the SMILES notation for 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene?
The canonical SMILES for 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene is Cc1ccc2c(oc3c2ccc2ccc4cccnc4c23)c1-c1cccc[n+]1C.
What is the InChIKey of 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene?
The InChIKey is OMSRMNCHPARNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2O/c1-16-8-12-19-20-13-11-17-9-10-18-6-5-14-27-24(18)23(17)26(20)29-25(19)22(16)21-7-3-4-15-28(21)2/h3-15H,1-2H3/q+1.
What are the key properties of 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene?
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene has a molecular weight of 375.45 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene is sourced from PubChem (CID 171051653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).