Detajmium

C₂₇H₄₂N₃O₃+ — CID 122173791

About Detajmium

Detajmium (PubChem CID 122173791) has the molecular formula C₂₇H₄₂N₃O₃+ and a molecular weight of 456.65 g/mol. Its IUPAC name is (1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-15-[3-(diethylamino)-2-hydroxypropyl]-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol.

Molecular Properties

• Compound Name: Detajmium
• PubChem CID: 122173791
• Molecular Formula: C₂₇H₄₂N₃O₃+
• Molecular Weight: 456.65 g/mol
• Exact Mass: 456.32
• IUPAC Name: (1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-15-[3-(diethylamino)-2-hydroxypropyl]-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
• SMILES: CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(CC(O)CN(CC)CC)[C@@H]1O
• InChI: InChI=1S/C27H42N3O3/c1-5-17-18-12-21-24-27(19-10-8-9-11-20(19)28(24)4)13-22(23(18)25(27)32)30(21,26(17)33)15-16(31)14-29(6-2)7-3/h8-11,16-18,21-26,31-33H,5-7,12-15H2,1-4H3/q+1/t16?,17-,18-,21-,22-,23-,24-,25+,26+,27+,30-/m0/s1
• InChIKey: IXLGLCQSNUMEGQ-PYJPINIGSA-N
• XLogP: 1.77
• TPSA: 67.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.65
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Detajmium?

The IUPAC name of Detajmium (CID 122173791) is (1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-15-[3-(diethylamino)-2-hydroxypropyl]-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol.

What is the SMILES notation for Detajmium?

The canonical SMILES for Detajmium is CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(CC(O)CN(CC)CC)[C@@H]1O.

What is the InChIKey of Detajmium?

The InChIKey is IXLGLCQSNUMEGQ-PYJPINIGSA-N. The full InChI is InChI=1S/C27H42N3O3/c1-5-17-18-12-21-24-27(19-10-8-9-11-20(19)28(24)4)13-22(23(18)25(27)32)30(21,26(17)33)15-16(31)14-29(6-2)7-3/h8-11,16-18,21-26,31-33H,5-7,12-15H2,1-4H3/q+1/t16?,17-,18-,21-,22-,23-,24-,25+,26+,27+,30-/m0/s1.

What are the key properties of Detajmium?

Detajmium has a molecular weight of 456.65 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Detajmium is sourced from PubChem (CID 122173791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122173791 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 823 — approved-drug record (CC BY-SA 4.0)

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