(1R,9R,12S,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-8-methyl-15-nonyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium bromide

• ChemBase ID: 210256
• Molecular Formular: C29H45BrN2O2
• Molecular Mass: 533.5838
• Monoisotopic Mass: 532.26644069
• SMILES: [N+]12([C@@H]3C4[C@H]([C@]5([C@@H](N(c6c5cccc6)C)C1C[C@@H]4[C@@H]([C@H]2O)CC)C3)O)CCCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCCC[N+]12[C@H](O)[C@@H](CC)[C@@H]3C4[C@@H]1C[C@@]1([C@H](C2C3)N(C)c2c1cccc2)[C@@H]4O.[Br-]
• InChI: InChI=1S/C29H45N2O2.BrH/c1-4-6-7-8-9-10-13-16-31-23-17-20(19(5-2)28(31)33)25-24(31)18-29(27(25)32)21-14-11-12-15-22(21)30(3)26(23)29;/h11-12,14-15,19-20,23-28,32-33H,4-10,13,16-18H2,1-3H3;1H/q+1;/p-1/t19-,20+,23?,24-,25?,26-,27-,28+,29+,31?;/m0./s1
• InChIKey: SYYDPQXXBIVDIY-VPIFRLIUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,12S,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-8-methyl-15-nonyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium bromide
• IUPAC Traditional name: (1R,9R,12S,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-8-methyl-15-nonyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium bromide

Database IDs

• PubChem SID: 164266166
• PubChem CID: 52994094

CALCULATED PROPERTIES

• Acid pKa: 12.01454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2352157
• LogD (pH = 7.4): 1.2354138
• Log P: 1.2352135
• Molar Refractivity: 145.358 cm^3
• Polarizability: 52.80841 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Br-
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds