5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene

C28H25N2O+ — CID 155648898

About 5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene

5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene (PubChem CID 155648898) has the molecular formula C28H25N2O+ and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
• PubChem CID: 155648898
• Molecular Formula: C28H25N2O+
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.20
• IUPAC Name: 5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
• SMILES: Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c4c(ccc23)-c2cccnc2C4(C)C)c1
• InChI: InChI=1S/C28H25N2O/c1-16-12-14-30(5)22(15-16)23-17(2)8-9-19-20-11-10-18-21-7-6-13-29-27(21)28(3,4)24(18)26(20)31-25(19)23/h6-15H,1-5H3/q+1
• InChIKey: GMCARJSGKAWDFJ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?

The IUPAC name of 5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene (CID 155648898) is 5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene.

What is the SMILES notation for 5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?

The canonical SMILES for 5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c4c(ccc23)-c2cccnc2C4(C)C)c1.

What is the InChIKey of 5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?

The InChIKey is GMCARJSGKAWDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N2O/c1-16-12-14-30(5)22(15-16)23-17(2)8-9-19-20-11-10-18-21-7-6-13-29-27(21)28(3,4)24(18)26(20)31-25(19)23/h6-15H,1-5H3/q+1.

What are the key properties of 5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?

5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene has a molecular weight of 405.52 g/mol, XLogP of 6.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 155648898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).