5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene

C27H22N3+ — CID 160735847

About 5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene

5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene (PubChem CID 160735847) has the molecular formula C27H22N3+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene
• PubChem CID: 160735847
• Molecular Formula: C27H22N3+
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.18
• IUPAC Name: 5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene
• SMILES: CC1n2c(nc3cc4c(cc32)C(C)(C)c2ccccc2-4)-c2c3ccccc3cc[n+]21
• InChI: InChI=1S/C27H22N3/c1-16-29-13-12-17-8-4-5-9-18(17)25(29)26-28-23-14-20-19-10-6-7-11-21(19)27(2,3)22(20)15-24(23)30(16)26/h4-16H,1-3H3/q+1
• InChIKey: KNNWXHLAFANTMU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 21.70 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	5.83
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 5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene?

The IUPAC name of 5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene (CID 160735847) is 5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene.

What is the SMILES notation for 5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene?

The canonical SMILES for 5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene is CC1n2c(nc3cc4c(cc32)C(C)(C)c2ccccc2-4)-c2c3ccccc3cc[n+]21.

What is the InChIKey of 5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene?

The InChIKey is KNNWXHLAFANTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N3/c1-16-29-13-12-17-8-4-5-9-18(17)25(29)26-28-23-14-20-19-10-6-7-11-21(19)27(2,3)22(20)15-24(23)30(16)26/h4-16H,1-3H3/q+1.

What are the key properties of 5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene?

5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene has a molecular weight of 388.49 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,27-trimethyl-1,15-diaza-26-azoniaheptacyclo[14.11.0.02,14.04,12.06,11.017,26.018,23]heptacosa-2(14),3,6,8,10,12,15,17(26),18,20,22,24-dodecaene is sourced from PubChem (CID 160735847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).