4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one

C28H32N5O2+ — CID 172617383

About 4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one

4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one (PubChem CID 172617383) has the molecular formula C28H32N5O2+ and a molecular weight of 470.60 g/mol. Its IUPAC name is 4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one.

Molecular Properties

• Compound Name: 4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one
• PubChem CID: 172617383
• Molecular Formula: C28H32N5O2+
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.26
• IUPAC Name: 4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one
• SMILES: Cc1ccc2nc3n(c2c1)CC1CCC(COC2=C(C=[N+](C)CC2)c2cc(cc(C)n2)C(=O)N3)C1
• InChI: InChI=1S/C28H31N5O2/c1-17-4-7-23-25(10-17)33-14-19-5-6-20(12-19)16-35-26-8-9-32(3)15-22(26)24-13-21(11-18(2)29-24)27(34)31-28(33)30-23/h4,7,10-11,13,15,19-20H,5-6,8-9,12,14,16H2,1-3H3/p+1
• InChIKey: PTRCXABBPHWNHX-UHFFFAOYSA-O
• XLogP: 4.57
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one?

The IUPAC name of 4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one (CID 172617383) is 4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one.

What is the SMILES notation for 4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one?

The canonical SMILES for 4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one is Cc1ccc2nc3n(c2c1)CC1CCC(COC2=C(C=[N+](C)CC2)c2cc(cc(C)n2)C(=O)N3)C1.

What is the InChIKey of 4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one?

The InChIKey is PTRCXABBPHWNHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N5O2/c1-17-4-7-23-25(10-17)33-14-19-5-6-20(12-19)16-35-26-8-9-32(3)15-22(26)24-13-21(11-18(2)29-24)27(34)31-28(33)30-23/h4,7,10-11,13,15,19-20H,5-6,8-9,12,14,16H2,1-3H3/p+1.

What are the key properties of 4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one?

4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one has a molecular weight of 470.60 g/mol, XLogP of 4.57, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one is sourced from PubChem (CID 172617383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).