(1R,9R,16R,18R,21R)-2-acetyl-18-(methoxycarbonyl)-12-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-trien-12-ium iodide

• ChemBase ID: 222583
• Molecular Formular: C24H31IN2O3
• Molecular Mass: 522.41901
• Monoisotopic Mass: 522.13794086
• SMILES: [C@]123[C@]4(c5c(N1C(=O)C)cccc5)[C@H]1[C@@](C[C@H]2C(=O)OC)(CC3)CCC[N+]1(CC4)C.[I-]
• Canonical SMILES: COC(=O)[C@@H]1C[C@@]23CCC[N+]4([C@H]3[C@@]3([C@@]1(CC2)N(C(=O)C)c1c3cccc1)CC4)C.[I-]
• InChI: InChI=1S/C24H31N2O3.HI/c1-16(27)25-19-8-5-4-7-17(19)23-12-14-26(2)13-6-9-22(21(23)26)10-11-24(23,25)18(15-22)20(28)29-3;/h4-5,7-8,18,21H,6,9-15H2,1-3H3;1H/q+1;/p-1/t18-,21+,22+,23+,24-,26?;/m0./s1
• InChIKey: NIMOALPSFXIAOL-LYBROZQMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,16R,18R,21R)-2-acetyl-18-(methoxycarbonyl)-12-methyl-2,12-diazahexacyclo[14.2.2.1^9,^1^2.0^1,^9.0^3,^8.0^1^6,^2^1]henicosa-3,5,7-trien-12-ium iodide
• IUPAC Traditional name: (1R,9R,16R,18R,21R)-2-acetyl-18-(methoxycarbonyl)-12-methyl-2,12-diazahexacyclo[14.2.2.1^9,^1^2.0^1,^9.0^3,^8.0^1^6,^2^1]henicosa-3,5,7-trien-12-ium iodide

Database IDs

• PubChem SID: 164278493
• PubChem CID: 52994280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.2467494
• LogD (pH = 7.4): -2.2467494
• Log P: -2.2467494
• Molar Refractivity: 120.7352 cm^3
• Polarizability: 43.255287 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds