5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene

C30H26NO3+ — CID 170655133

About 5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene

5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene (PubChem CID 170655133) has the molecular formula C30H26NO3+ and a molecular weight of 448.54 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene.

Molecular Properties

• Compound Name: 5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene
• PubChem CID: 170655133
• Molecular Formula: C30H26NO3+
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.19
• IUPAC Name: 5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene
• SMILES: Cc1c2c(cc3occc13)Oc1c3oc4c(CC(C)(C)C)cccc4c3cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C30H26NO3/c1-16-19-10-12-32-22(19)14-23-24(16)26-25-17(9-11-31(26)5)13-21-20-8-6-7-18(15-30(2,3)4)27(20)34-28(21)29(25)33-23/h6-14H,15H2,1-5H3/q+1
• InChIKey: ZNEDMTQVLSZLDP-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 39.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene?

The IUPAC name of 5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene (CID 170655133) is 5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene.

What is the SMILES notation for 5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene?

The canonical SMILES for 5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene is Cc1c2c(cc3occc13)Oc1c3oc4c(CC(C)(C)C)cccc4c3cc3cc[n+](C)c-2c13.

What is the InChIKey of 5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene?

The InChIKey is ZNEDMTQVLSZLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26NO3/c1-16-19-10-12-32-22(19)14-23-24(16)26-25-17(9-11-31(26)5)13-21-20-8-6-7-18(15-30(2,3)4)27(20)34-28(21)29(25)33-23/h6-14H,15H2,1-5H3/q+1.

What are the key properties of 5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene?

5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene has a molecular weight of 448.54 g/mol, XLogP of 7.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2-dimethylpropyl)-15,18-dimethyl-3,22,26-trioxa-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene is sourced from PubChem (CID 170655133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).