(1R,11S,12E,17S)-12-ethylidene-10-formyl-14-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraen-14-ium iodide

• ChemBase ID: 198602
• Molecular Formular: C20H23IN2O
• Molecular Mass: 434.31389
• Monoisotopic Mass: 434.08551137
• SMILES: [C@]123C(=C([C@@H]4/C(=C\C)/C[N+]([C@H]1C4)(CC3)C)C=O)Nc1c2cccc1.[I-]
• Canonical SMILES: C/C=C\1/C[N+]2(C)CC[C@@]34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1)C=O.[I-]
• InChI: InChI=1S/C20H22N2O.HI/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22;/h3-7,12,14,18H,8-11H2,1-2H3;1H/b13-3-;/t14?,18?,20-,22?;/m1./s1
• InChIKey: HKJODZOMYYPNHX-OHVCCODGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,12E,17S)-12-ethylidene-10-formyl-14-methyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraen-14-ium iodide
• IUPAC Traditional name: (1R,11S,12E,17S)-12-ethylidene-10-formyl-14-methyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraen-14-ium iodide

Database IDs

• PubChem SID: 164254512
• PubChem CID: 44659856

CALCULATED PROPERTIES

• Acid pKa: 15.398076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7695248
• LogD (pH = 7.4): -2.7695248
• Log P: -2.7695248
• Molar Refractivity: 106.8268 cm^3
• Polarizability: 35.391945 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Genuine Natural Compounds